HEADER HYDROLASE 28-FEB-06 2G7R
TITLE X-RAY STRUCTURE OF THE DEATH DOMAIN OF THE HUMAN MUCOSA ASSOCIATED
TITLE 2 LYMPHOID TISSUE LYMPHOMA TRANSLOCATION PROTEIN 1
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MUCOSA-ASSOCIATED LYMPHOID TISSUE LYMPHOMA TRANSLOCATION
COMPND 3 PROTEIN 1;
COMPND 4 CHAIN: A, B;
COMPND 5 FRAGMENT: DEATH DOMAIN;
COMPND 6 SYNONYM: MALT LYMPHOMA-ASSOCIATED TRANSLOCATION, PARACASPASE;
COMPND 7 EC: 3.4.22.-;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: MALT1, MLT;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET28-LIC
KEYWDS DEATH DOMAIN, CHROMOSOMAL TRANSLOCATION, HYDROLASE, PROTEASE,
KEYWDS 2 STRUCTURAL GENOMICS CONSORTIUM, SGC
EXPDTA X-RAY DIFFRACTION
AUTHOR J.R.WALKER,L.WYBENGA-GROOT,E.M.NEWMAN,P.J.FINERTY JR.,C.BUTLER-COLE,
AUTHOR 2 J.WEIGELT,M.SUNDSTROM,C.ARROWSMITH,A.EDWARDS,A.BOCHKAREV,S.DHE-
AUTHOR 3 PAGANON,STRUCTURAL GENOMICS CONSORTIUM (SGC)
REVDAT 5 13-JUL-11 2G7R 1 VERSN
REVDAT 4 24-FEB-09 2G7R 1 VERSN
REVDAT 3 05-DEC-06 2G7R 1 AUTHOR JRNL
REVDAT 2 10-OCT-06 2G7R 1 AUTHOR DBREF KEYWDS SEQADV
REVDAT 1 04-APR-06 2G7R 0
JRNL AUTH L.WYBENGA-GROOT,J.R.WALKER,E.M.NEWMAN,P.J.FINERTY JR.,
JRNL AUTH 2 C.BUTLER-COLE,J.WEIGELT,M.SUNDSTROM,C.ARROWSMITH,A.EDWARDS,
JRNL AUTH 3 A.BOCHKAREV,S.DHE-PAGANON
JRNL TITL X-RAY STRUCTURE OF THE DEATH DOMAIN OF THE HUMAN MUCOSA
JRNL TITL 2 ASSOCIATED LYMPHOID TISSUE LYMPHOMA TRANSLOCATION PROTEIN 1
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. 2.70 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : REFMAC 5.2.0019
REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON
REMARK 3
REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.80
REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL
REMARK 3 COMPLETENESS FOR RANGE (%) : 98.6
REMARK 3 NUMBER OF REFLECTIONS : 6270
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
REMARK 3 R VALUE (WORKING + TEST SET) : 0.238
REMARK 3 R VALUE (WORKING SET) : 0.236
REMARK 3 FREE R VALUE : 0.284
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.400
REMARK 3 FREE R VALUE TEST SET COUNT : 292
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 20
REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.70
REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.77
REMARK 3 REFLECTION IN BIN (WORKING SET) : 428
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 99.56
REMARK 3 BIN R VALUE (WORKING SET) : 0.2130
REMARK 3 BIN FREE R VALUE SET COUNT : 26
REMARK 3 BIN FREE R VALUE : 0.3770
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 1330
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 3
REMARK 3
REMARK 3 B VALUES.
REMARK 3 B VALUE TYPE : LIKELY RESIDUAL
REMARK 3 FROM WILSON PLOT (A**2) : NULL
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 24.60
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.52000
REMARK 3 B22 (A**2) : 0.31000
REMARK 3 B33 (A**2) : -0.68000
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.18000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED OVERALL COORDINATE ERROR.
REMARK 3 ESU BASED ON R VALUE (A): 0.775
REMARK 3 ESU BASED ON FREE R VALUE (A): 0.361
REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.279
REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 29.556
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.914
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.892
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT
REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1342 ; 0.012 ; 0.022
REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1804 ; 1.565 ; 2.046
REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 166 ; 5.543 ; 5.000
REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 52 ;34.477 ;24.231
REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 268 ;22.856 ;15.000
REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 12 ;23.394 ;15.000
REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 220 ; 0.094 ; 0.200
REMARK 3 GENERAL PLANES REFINED ATOMS (A): 938 ; 0.004 ; 0.020
REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 598 ; 0.256 ; 0.200
REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL
REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 904 ; 0.310 ; 0.200
REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 39 ; 0.106 ; 0.200
REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY VDW REFINED ATOMS (A): 40 ; 0.289 ; 0.200
REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 6 ; 0.127 ; 0.200
REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL
REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 876 ; 1.312 ; 3.000
REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1352 ; 1.990 ; 4.000
REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 508 ; 2.728 ; 5.000
REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 452 ; 4.212 ; 7.000
REMARK 3
REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT
REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL
REMARK 3
REMARK 3 NCS RESTRAINTS STATISTICS
REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : 1
REMARK 3
REMARK 3 NCS GROUP NUMBER : 1
REMARK 3 CHAIN NAMES : A B
REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1
REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE
REMARK 3 1 A 29 A 124 1
REMARK 3 1 B 29 B 124 1
REMARK 3 GROUP CHAIN COUNT RMS WEIGHT
REMARK 3 TIGHT POSITIONAL 1 A (A): 665 ; 0.04 ; 0.05
REMARK 3 TIGHT THERMAL 1 A (A**2): 665 ; 0.15 ; 0.50
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 34
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 29 A 33
REMARK 3 ORIGIN FOR THE GROUP (A): -17.8071 13.0239 15.4074
REMARK 3 T TENSOR
REMARK 3 T11: 0.3330 T22: 0.4990
REMARK 3 T33: 0.2195 T12: 0.0213
REMARK 3 T13: 0.0589 T23: 0.0282
REMARK 3 L TENSOR
REMARK 3 L11: 2.5104 L22: 6.3924
REMARK 3 L33: 1.7122 L12: 4.0060
REMARK 3 L13: -2.0733 L23: -3.3084
REMARK 3 S TENSOR
REMARK 3 S11: 0.8368 S12: -1.4017 S13: 0.5916
REMARK 3 S21: 0.9370 S22: -0.7026 S23: 0.6686
REMARK 3 S31: 1.0366 S32: 0.3720 S33: -0.1342
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 34 A 39
REMARK 3 ORIGIN FOR THE GROUP (A): -23.0669 6.9487 10.1614
REMARK 3 T TENSOR
REMARK 3 T11: 0.2251 T22: 0.3408
REMARK 3 T33: 0.4808 T12: 0.0278
REMARK 3 T13: 0.0557 T23: 0.0384
REMARK 3 L TENSOR
REMARK 3 L11: 30.9105 L22: 11.7431
REMARK 3 L33: 62.7554 L12: 8.8917
REMARK 3 L13: 1.7089 L23: -9.7750
REMARK 3 S TENSOR
REMARK 3 S11: 0.2467 S12: -1.2844 S13: -1.3593
REMARK 3 S21: 0.2171 S22: -0.1946 S23: -0.8059
REMARK 3 S31: 1.4256 S32: 0.0147 S33: -0.0521
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 40 A 43
REMARK 3 ORIGIN FOR THE GROUP (A): -22.1613 8.0906 3.1151
REMARK 3 T TENSOR
REMARK 3 T11: 0.2726 T22: 0.1767
REMARK 3 T33: 0.5742 T12: 0.0176
REMARK 3 T13: -0.0200 T23: -0.1031
REMARK 3 L TENSOR
REMARK 3 L11: 24.3216 L22: 46.1723
REMARK 3 L33: 78.9112 L12: -31.5300
REMARK 3 L13: 6.3819 L23: 11.9544
REMARK 3 S TENSOR
REMARK 3 S11: 0.1467 S12: 0.4975 S13: -3.1255
REMARK 3 S21: -1.6899 S22: -1.7902 S23: 4.2573
REMARK 3 S31: 1.0700 S32: -1.3533 S33: 1.6435
REMARK 3
REMARK 3 TLS GROUP : 4
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 44 A 48
REMARK 3 ORIGIN FOR THE GROUP (A): -17.8509 10.4735 -3.9839
REMARK 3 T TENSOR
REMARK 3 T11: 0.4002 T22: 0.5750
REMARK 3 T33: 0.2503 T12: 0.2542
REMARK 3 T13: 0.0375 T23: -0.0398
REMARK 3 L TENSOR
REMARK 3 L11: 21.2089 L22: 3.1938
REMARK 3 L33: 11.8022 L12: 1.2216
REMARK 3 L13: -1.5905 L23: -6.1324
REMARK 3 S TENSOR
REMARK 3 S11: 0.8256 S12: 2.0997 S13: 0.3951
REMARK 3 S21: -1.3732 S22: -1.4169 S23: -0.4490
REMARK 3 S31: -0.0460 S32: -1.1077 S33: 0.5913
REMARK 3
REMARK 3 TLS GROUP : 5
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 53 A 56
REMARK 3 ORIGIN FOR THE GROUP (A): -9.5374 14.0312 -2.2654
REMARK 3 T TENSOR
REMARK 3 T11: 0.2123 T22: 0.4948
REMARK 3 T33: 0.2645 T12: 0.1418
REMARK 3 T13: 0.0726 T23: 0.0584
REMARK 3 L TENSOR
REMARK 3 L11: 8.1610 L22: 27.0175
REMARK 3 L33: 25.4382 L12: 1.3114
REMARK 3 L13: -3.2926 L23: -25.9516
REMARK 3 S TENSOR
REMARK 3 S11: -0.5680 S12: 0.9636 S13: 0.3864
REMARK 3 S21: -1.1722 S22: -0.4181 S23: -0.7977
REMARK 3 S31: -0.5034 S32: 0.6288 S33: 0.9862
REMARK 3
REMARK 3 TLS GROUP : 6
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 57 A 60
REMARK 3 ORIGIN FOR THE GROUP (A): -9.0586 19.5181 0.4231
REMARK 3 T TENSOR
REMARK 3 T11: 0.4289 T22: 0.5386
REMARK 3 T33: 0.1281 T12: 0.1365
REMARK 3 T13: -0.0571 T23: 0.1782
REMARK 3 L TENSOR
REMARK 3 L11: 45.4289 L22: 96.8921
REMARK 3 L33: 7.5236 L12: 28.1294
REMARK 3 L13: -15.9156 L23: 2.5868
REMARK 3 S TENSOR
REMARK 3 S11: 1.6359 S12: 1.4945 S13: 0.5036
REMARK 3 S21: -0.3202 S22: -0.7031 S23: -2.5275
REMARK 3 S31: -3.6902 S32: -1.9017 S33: -0.9328
REMARK 3
REMARK 3 TLS GROUP : 7
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 61 A 71
REMARK 3 ORIGIN FOR THE GROUP (A): -3.3796 17.4280 5.1376
REMARK 3 T TENSOR
REMARK 3 T11: 0.4619 T22: 0.4050
REMARK 3 T33: 0.3323 T12: -0.0332
REMARK 3 T13: 0.0669 T23: 0.0491
REMARK 3 L TENSOR
REMARK 3 L11: 2.9592 L22: 7.3171
REMARK 3 L33: 0.5247 L12: 4.6533
REMARK 3 L13: 1.2460 L23: 1.9593
REMARK 3 S TENSOR
REMARK 3 S11: 0.0591 S12: 1.1485 S13: 1.4473
REMARK 3 S21: -2.0775 S22: -0.0316 S23: -1.6926
REMARK 3 S31: -1.2424 S32: 0.3530 S33: -0.0274
REMARK 3
REMARK 3 TLS GROUP : 8
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 72 A 75
REMARK 3 ORIGIN FOR THE GROUP (A): -1.0654 10.5342 5.0040
REMARK 3 T TENSOR
REMARK 3 T11: 0.2258 T22: 0.4386
REMARK 3 T33: 0.4172 T12: 0.0974
REMARK 3 T13: 0.0479 T23: -0.0706
REMARK 3 L TENSOR
REMARK 3 L11: 27.3746 L22: 87.1358
REMARK 3 L33: 19.6477 L12: -20.0282
REMARK 3 L13: 5.2666 L23: 32.8982
REMARK 3 S TENSOR
REMARK 3 S11: 0.6559 S12: 1.7625 S13: 1.8394
REMARK 3 S21: 0.1037 S22: 2.3725 S23: -1.4035
REMARK 3 S31: -0.3557 S32: 3.1006 S33: -3.0285
REMARK 3
REMARK 3 TLS GROUP : 9
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 76 A 79
REMARK 3 ORIGIN FOR THE GROUP (A): -4.6226 4.9794 3.9340
REMARK 3 T TENSOR
REMARK 3 T11: 0.1481 T22: 0.1442
REMARK 3 T33: 0.3642 T12: 0.0535
REMARK 3 T13: -0.1182 T23: -0.0533
REMARK 3 L TENSOR
REMARK 3 L11: 52.9615 L22: 70.3463
REMARK 3 L33: 60.9188 L12: -7.3417
REMARK 3 L13: -46.1440 L23: 37.9004
REMARK 3 S TENSOR
REMARK 3 S11: -0.0499 S12: -1.6879 S13: 0.7946
REMARK 3 S21: 1.9313 S22: 1.5467 S23: -2.0559
REMARK 3 S31: 0.5263 S32: -0.1449 S33: -1.4968
REMARK 3
REMARK 3 TLS GROUP : 10
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 80 A 85
REMARK 3 ORIGIN FOR THE GROUP (A): -10.3958 -1.7075 2.1575
REMARK 3 T TENSOR
REMARK 3 T11: 0.4265 T22: 0.3541
REMARK 3 T33: 0.5624 T12: -0.0783
REMARK 3 T13: 0.0948 T23: 0.1599
REMARK 3 L TENSOR
REMARK 3 L11: 27.9684 L22: 16.0103
REMARK 3 L33: 11.2152 L12: 5.5228
REMARK 3 L13: -1.6292 L23: 8.6981
REMARK 3 S TENSOR
REMARK 3 S11: -0.1847 S12: -0.2774 S13: -1.8693
REMARK 3 S21: 1.5621 S22: 0.5420 S23: 2.7939
REMARK 3 S31: 0.9833 S32: -2.3578 S33: -0.3573
REMARK 3
REMARK 3 TLS GROUP : 11
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 86 A 92
REMARK 3 ORIGIN FOR THE GROUP (A): -12.4302 7.0495 4.6656
REMARK 3 T TENSOR
REMARK 3 T11: 0.2797 T22: 0.3710
REMARK 3 T33: 0.1987 T12: 0.0479
REMARK 3 T13: 0.0052 T23: 0.0104
REMARK 3 L TENSOR
REMARK 3 L11: 11.0953 L22: 17.1607
REMARK 3 L33: 30.1958 L12: -13.2466
REMARK 3 L13: -17.3695 L23: 22.7480
REMARK 3 S TENSOR
REMARK 3 S11: 0.1118 S12: 0.8391 S13: -0.7863
REMARK 3 S21: 1.1346 S22: -0.5522 S23: 0.0953
REMARK 3 S31: 0.7278 S32: -0.5640 S33: 0.4404
REMARK 3
REMARK 3 TLS GROUP : 12
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 93 A 97
REMARK 3 ORIGIN FOR THE GROUP (A): -12.1624 12.5479 10.2139
REMARK 3 T TENSOR
REMARK 3 T11: 0.2812 T22: 0.2597
REMARK 3 T33: 0.1947 T12: 0.0240
REMARK 3 T13: -0.0177 T23: 0.0075
REMARK 3 L TENSOR
REMARK 3 L11: 1.0728 L22: 19.3944
REMARK 3 L33: 29.3798 L12: -3.7645
REMARK 3 L13: -2.2263 L23: -4.5629
REMARK 3 S TENSOR
REMARK 3 S11: 0.4881 S12: -0.2977 S13: -0.3975
REMARK 3 S21: 1.0807 S22: -0.5601 S23: -0.6072
REMARK 3 S31: -0.1357 S32: 0.3186 S33: 0.0720
REMARK 3
REMARK 3 TLS GROUP : 13
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 98 A 102
REMARK 3 ORIGIN FOR THE GROUP (A): -11.9765 17.3477 13.6020
REMARK 3 T TENSOR
REMARK 3 T11: 0.4543 T22: 0.1983
REMARK 3 T33: 0.1187 T12: 0.0032
REMARK 3 T13: -0.0117 T23: -0.0933
REMARK 3 L TENSOR
REMARK 3 L11: 65.3680 L22: 26.2078
REMARK 3 L33: 30.1755 L12: -5.5613
REMARK 3 L13: -4.4640 L23: -4.4765
REMARK 3 S TENSOR
REMARK 3 S11: 1.0730 S12: -1.9234 S13: 0.5055
REMARK 3 S21: 1.2444 S22: -0.2334 S23: -0.3234
REMARK 3 S31: 1.0391 S32: -0.0497 S33: -0.8396
REMARK 3
REMARK 3 TLS GROUP : 14
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 103 A 106
REMARK 3 ORIGIN FOR THE GROUP (A): -18.8404 21.2724 8.9774
REMARK 3 T TENSOR
REMARK 3 T11: 0.4842 T22: 0.3591
REMARK 3 T33: 0.1870 T12: 0.1054
REMARK 3 T13: 0.1115 T23: 0.0851
REMARK 3 L TENSOR
REMARK 3 L11: 27.0871 L22: 35.7657
REMARK 3 L33: 16.9666 L12: -29.9389
REMARK 3 L13: 7.8756 L23: -2.4392
REMARK 3 S TENSOR
REMARK 3 S11: 0.1768 S12: -0.7670 S13: 0.8484
REMARK 3 S21: 1.4169 S22: -0.2139 S23: -0.4027
REMARK 3 S31: -2.0182 S32: -0.2308 S33: 0.0371
REMARK 3
REMARK 3 TLS GROUP : 15
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 107 A 110
REMARK 3 ORIGIN FOR THE GROUP (A): -17.2262 22.7545 3.5352
REMARK 3 T TENSOR
REMARK 3 T11: 0.4438 T22: 0.2672
REMARK 3 T33: 0.3113 T12: 0.1637
REMARK 3 T13: 0.1229 T23: 0.0716
REMARK 3 L TENSOR
REMARK 3 L11: 30.6555 L22: 26.0179
REMARK 3 L33: 60.4549 L12: -25.5074
REMARK 3 L13: -11.8622 L23: 26.2353
REMARK 3 S TENSOR
REMARK 3 S11: -0.9790 S12: -0.6127 S13: 2.0920
REMARK 3 S21: -0.4654 S22: 0.8297 S23: -1.6612
REMARK 3 S31: -2.8163 S32: -0.2633 S33: 0.1492
REMARK 3
REMARK 3 TLS GROUP : 16
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 111 A 120
REMARK 3 ORIGIN FOR THE GROUP (A): -15.8711 25.1807 -6.7484
REMARK 3 T TENSOR
REMARK 3 T11: 0.3089 T22: 0.3617
REMARK 3 T33: 0.2515 T12: 0.1574
REMARK 3 T13: 0.0453 T23: 0.0889
REMARK 3 L TENSOR
REMARK 3 L11: 1.9866 L22: 29.8607
REMARK 3 L33: 53.1120 L12: 2.5403
REMARK 3 L13: 1.1813 L23: -29.2187
REMARK 3 S TENSOR
REMARK 3 S11: 0.0741 S12: 0.1112 S13: -0.3451
REMARK 3 S21: 0.5541 S22: -0.0272 S23: 0.7777
REMARK 3 S31: -0.5160 S32: -0.1724 S33: -0.0469
REMARK 3
REMARK 3 TLS GROUP : 17
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : A 121 A 124
REMARK 3 ORIGIN FOR THE GROUP (A): -11.4139 28.5158 -16.1468
REMARK 3 T TENSOR
REMARK 3 T11: 0.3178 T22: 0.6143
REMARK 3 T33: 0.3476 T12: 0.0459
REMARK 3 T13: -0.0024 T23: 0.1815
REMARK 3 L TENSOR
REMARK 3 L11: 60.8760 L22: 2.1321
REMARK 3 L33: 28.8855 L12: -11.3926
REMARK 3 L13: 41.9337 L23: -7.8477
REMARK 3 S TENSOR
REMARK 3 S11: -2.4324 S12: 1.9292 S13: 1.3301
REMARK 3 S21: 0.4160 S22: 0.5230 S23: -1.7120
REMARK 3 S31: -2.0456 S32: 3.1651 S33: 1.9095
REMARK 3
REMARK 3 TLS GROUP : 18
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 29 B 33
REMARK 3 ORIGIN FOR THE GROUP (A): -28.7543 31.1805 -8.1723
REMARK 3 T TENSOR
REMARK 3 T11: 0.3276 T22: 0.5170
REMARK 3 T33: 0.2530 T12: -0.0073
REMARK 3 T13: 0.0761 T23: -0.0402
REMARK 3 L TENSOR
REMARK 3 L11: 4.3028 L22: 7.5294
REMARK 3 L33: 0.5728 L12: -5.3351
REMARK 3 L13: -1.5518 L23: 1.8147
REMARK 3 S TENSOR
REMARK 3 S11: 1.2335 S12: 0.1358 S13: 1.1429
REMARK 3 S21: 1.2964 S22: -1.3024 S23: 0.6983
REMARK 3 S31: 0.4321 S32: -1.8365 S33: 0.0689
REMARK 3
REMARK 3 TLS GROUP : 19
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 34 B 39
REMARK 3 ORIGIN FOR THE GROUP (A): -21.3111 37.2390 -7.9597
REMARK 3 T TENSOR
REMARK 3 T11: 0.4469 T22: 0.3191
REMARK 3 T33: 0.2327 T12: 0.1069
REMARK 3 T13: -0.0880 T23: 0.0144
REMARK 3 L TENSOR
REMARK 3 L11: 58.2888 L22: 2.6462
REMARK 3 L33: 81.3842 L12: 4.6740
REMARK 3 L13: -4.6731 L23: 13.1900
REMARK 3 S TENSOR
REMARK 3 S11: 0.7348 S12: -0.8908 S13: 0.2400
REMARK 3 S21: -0.4567 S22: -0.2386 S23: 0.7726
REMARK 3 S31: -2.2631 S32: -1.7244 S33: -0.4962
REMARK 3
REMARK 3 TLS GROUP : 20
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 40 B 43
REMARK 3 ORIGIN FOR THE GROUP (A): -16.8071 36.1077 -13.4710
REMARK 3 T TENSOR
REMARK 3 T11: 0.4006 T22: 0.2131
REMARK 3 T33: 0.3157 T12: -0.0654
REMARK 3 T13: -0.1208 T23: 0.1036
REMARK 3 L TENSOR
REMARK 3 L11: 70.0667 L22: 49.7689
REMARK 3 L33: 46.7652 L12: -10.8057
REMARK 3 L13: -43.6531 L23: -23.9482
REMARK 3 S TENSOR
REMARK 3 S11: 0.3238 S12: -0.8467 S13: 0.7459
REMARK 3 S21: 0.4506 S22: -1.9156 S23: -4.0825
REMARK 3 S31: -1.8366 S32: 0.8693 S33: 1.5918
REMARK 3
REMARK 3 TLS GROUP : 21
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 44 B 48
REMARK 3 ORIGIN FOR THE GROUP (A): -14.6185 33.7020 -21.3940
REMARK 3 T TENSOR
REMARK 3 T11: 0.3525 T22: 0.8238
REMARK 3 T33: 0.2954 T12: 0.0683
REMARK 3 T13: -0.0082 T23: 0.2520
REMARK 3 L TENSOR
REMARK 3 L11: 29.2518 L22: 11.6921
REMARK 3 L33: 6.6185 L12: -18.4937
REMARK 3 L13: -13.9142 L23: 8.7969
REMARK 3 S TENSOR
REMARK 3 S11: 1.8371 S12: 1.0189 S13: -0.0306
REMARK 3 S21: -1.2156 S22: -2.4865 S23: -0.8490
REMARK 3 S31: 0.0252 S32: 2.7655 S33: 0.6494
REMARK 3
REMARK 3 TLS GROUP : 22
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 53 B 56
REMARK 3 ORIGIN FOR THE GROUP (A): -21.5413 30.1600 -26.2970
REMARK 3 T TENSOR
REMARK 3 T11: 0.4099 T22: 0.4438
REMARK 3 T33: 0.2143 T12: 0.1838
REMARK 3 T13: 0.0031 T23: 0.0419
REMARK 3 L TENSOR
REMARK 3 L11: 12.3296 L22: 6.5513
REMARK 3 L33: 32.8137 L12: -7.5065
REMARK 3 L13: -11.3575 L23: 13.5693
REMARK 3 S TENSOR
REMARK 3 S11: 0.3803 S12: 0.9181 S13: -1.0438
REMARK 3 S21: -2.1878 S22: -0.9328 S23: -0.3914
REMARK 3 S31: -0.8310 S32: -0.5807 S33: 0.5526
REMARK 3
REMARK 3 TLS GROUP : 23
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 57 B 60
REMARK 3 ORIGIN FOR THE GROUP (A): -23.8305 24.6787 -24.8556
REMARK 3 T TENSOR
REMARK 3 T11: 0.1914 T22: 0.4239
REMARK 3 T33: 0.3904 T12: 0.2293
REMARK 3 T13: 0.1788 T23: 0.0092
REMARK 3 L TENSOR
REMARK 3 L11: 20.9500 L22: 57.7629
REMARK 3 L33: 99.0747 L12: -0.0545
REMARK 3 L13: 43.5494 L23: -22.3328
REMARK 3 S TENSOR
REMARK 3 S11: -1.3594 S12: 0.8004 S13: -2.1270
REMARK 3 S21: -0.9489 S22: -0.7037 S23: -0.5533
REMARK 3 S31: 3.5675 S32: 3.0290 S33: 2.0631
REMARK 3
REMARK 3 TLS GROUP : 24
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 61 B 71
REMARK 3 ORIGIN FOR THE GROUP (A): -31.1615 26.8050 -25.7849
REMARK 3 T TENSOR
REMARK 3 T11: 0.4664 T22: 0.4261
REMARK 3 T33: 0.4154 T12: 0.0616
REMARK 3 T13: 0.0438 T23: -0.0155
REMARK 3 L TENSOR
REMARK 3 L11: 3.4535 L22: 5.0517
REMARK 3 L33: 0.3022 L12: 4.1769
REMARK 3 L13: 1.0215 L23: 1.2355
REMARK 3 S TENSOR
REMARK 3 S11: 0.1646 S12: 0.7055 S13: -1.2191
REMARK 3 S21: -2.6128 S22: 0.2449 S23: -0.1988
REMARK 3 S31: 0.8398 S32: 0.4338 S33: -0.4095
REMARK 3
REMARK 3 TLS GROUP : 25
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 72 B 75
REMARK 3 ORIGIN FOR THE GROUP (A): -32.6431 33.6618 -27.5600
REMARK 3 T TENSOR
REMARK 3 T11: 0.2754 T22: 0.4057
REMARK 3 T33: 0.1676 T12: 0.0586
REMARK 3 T13: -0.0500 T23: 0.1101
REMARK 3 L TENSOR
REMARK 3 L11: 69.2492 L22: 117.7912
REMARK 3 L33: 22.0763 L12: 23.9665
REMARK 3 L13: 8.3438 L23: -45.1456
REMARK 3 S TENSOR
REMARK 3 S11: -0.5343 S12: 2.5398 S13: 1.3535
REMARK 3 S21: -0.5419 S22: 2.0767 S23: 1.1458
REMARK 3 S31: 2.7716 S32: -1.6455 S33: -1.5424
REMARK 3
REMARK 3 TLS GROUP : 26
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 76 B 82
REMARK 3 ORIGIN FOR THE GROUP (A): -27.5684 41.4597 -25.3984
REMARK 3 T TENSOR
REMARK 3 T11: 0.2712 T22: 0.2219
REMARK 3 T33: 0.3027 T12: 0.0613
REMARK 3 T13: -0.0355 T23: 0.0116
REMARK 3 L TENSOR
REMARK 3 L11: 7.1589 L22: 50.3828
REMARK 3 L33: 25.6204 L12: 13.9271
REMARK 3 L13: -0.5856 L23: -3.3915
REMARK 3 S TENSOR
REMARK 3 S11: 0.3456 S12: -0.6095 S13: 0.5160
REMARK 3 S21: 1.1929 S22: 0.7360 S23: 1.6451
REMARK 3 S31: -0.1227 S32: 0.0096 S33: -1.0816
REMARK 3
REMARK 3 TLS GROUP : 27
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 83 B 86
REMARK 3 ORIGIN FOR THE GROUP (A): -22.8578 47.0879 -20.4528
REMARK 3 T TENSOR
REMARK 3 T11: 0.4926 T22: 1.2612
REMARK 3 T33: 1.2971 T12: 0.4855
REMARK 3 T13: -0.3425 T23: 0.0213
REMARK 3 L TENSOR
REMARK 3 L11: 10.3117 L22: 135.3531
REMARK 3 L33: 70.1455 L12: 37.3594
REMARK 3 L13: 26.8946 L23: 97.4392
REMARK 3 S TENSOR
REMARK 3 S11: -4.2316 S12: -11.5315 S13: -0.5078
REMARK 3 S21: 3.9619 S22: 3.6452 S23: -8.5188
REMARK 3 S31: -2.2531 S32: -6.2069 S33: 0.5863
REMARK 3
REMARK 3 TLS GROUP : 28
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 87 B 92
REMARK 3 ORIGIN FOR THE GROUP (A): -24.8250 36.4925 -19.4017
REMARK 3 T TENSOR
REMARK 3 T11: 0.1965 T22: 0.3738
REMARK 3 T33: 0.2034 T12: 0.0520
REMARK 3 T13: 0.0038 T23: -0.0125
REMARK 3 L TENSOR
REMARK 3 L11: 8.7672 L22: 28.2130
REMARK 3 L33: 28.9202 L12: 2.1658
REMARK 3 L13: -12.4403 L23: -20.7331
REMARK 3 S TENSOR
REMARK 3 S11: 0.7262 S12: -0.0751 S13: 0.7340
REMARK 3 S21: 0.7216 S22: -0.1979 S23: 0.4561
REMARK 3 S31: 0.1524 S32: 0.8269 S33: -0.5283
REMARK 3
REMARK 3 TLS GROUP : 29
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 93 B 97
REMARK 3 ORIGIN FOR THE GROUP (A): -28.8502 31.6424 -15.8661
REMARK 3 T TENSOR
REMARK 3 T11: 0.2667 T22: 0.2615
REMARK 3 T33: 0.2813 T12: 0.0424
REMARK 3 T13: 0.0470 T23: 0.0085
REMARK 3 L TENSOR
REMARK 3 L11: 20.7503 L22: 27.0833
REMARK 3 L33: 6.9998 L12: 3.1297
REMARK 3 L13: -12.0096 L23: -0.6687
REMARK 3 S TENSOR
REMARK 3 S11: 0.3152 S12: -0.0625 S13: 0.5125
REMARK 3 S21: -0.2275 S22: -0.8339 S23: 1.3288
REMARK 3 S31: -0.3712 S32: -0.7218 S33: 0.5187
REMARK 3
REMARK 3 TLS GROUP : 30
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 98 B 102
REMARK 3 ORIGIN FOR THE GROUP (A): -31.4616 26.8751 -13.6918
REMARK 3 T TENSOR
REMARK 3 T11: 0.3447 T22: 0.2759
REMARK 3 T33: 0.2893 T12: -0.0410
REMARK 3 T13: 0.1389 T23: 0.0602
REMARK 3 L TENSOR
REMARK 3 L11: 40.6132 L22: 18.6137
REMARK 3 L33: 26.0236 L12: -0.8714
REMARK 3 L13: 10.6376 L23: 1.4234
REMARK 3 S TENSOR
REMARK 3 S11: 0.4135 S12: -0.5890 S13: 0.9567
REMARK 3 S21: 0.7699 S22: -0.2740 S23: 0.9924
REMARK 3 S31: -0.0691 S32: -0.8203 S33: -0.1395
REMARK 3
REMARK 3 TLS GROUP : 31
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 103 B 106
REMARK 3 ORIGIN FOR THE GROUP (A): -23.3955 22.9283 -11.8354
REMARK 3 T TENSOR
REMARK 3 T11: 0.3943 T22: 0.2818
REMARK 3 T33: 0.2496 T12: 0.1338
REMARK 3 T13: 0.1125 T23: 0.0450
REMARK 3 L TENSOR
REMARK 3 L11: 51.1504 L22: 41.8646
REMARK 3 L33: 16.7346 L12: -17.5693
REMARK 3 L13: -7.0750 L23: -6.7084
REMARK 3 S TENSOR
REMARK 3 S11: -0.1462 S12: -0.6967 S13: -1.6428
REMARK 3 S21: 0.6125 S22: -0.3459 S23: 0.6223
REMARK 3 S31: 2.4803 S32: -0.4564 S33: 0.4921
REMARK 3
REMARK 3 TLS GROUP : 32
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 107 B 110
REMARK 3 ORIGIN FOR THE GROUP (A): -20.5448 21.4145 -16.7402
REMARK 3 T TENSOR
REMARK 3 T11: 0.4564 T22: 0.2751
REMARK 3 T33: 0.1936 T12: 0.1429
REMARK 3 T13: 0.1134 T23: 0.0765
REMARK 3 L TENSOR
REMARK 3 L11: 37.2366 L22: 19.9602
REMARK 3 L33: 44.6905 L12: -3.4735
REMARK 3 L13: -19.4672 L23: -24.2168
REMARK 3 S TENSOR
REMARK 3 S11: -0.8463 S12: -0.2321 S13: -2.9508
REMARK 3 S21: 0.4641 S22: 1.0671 S23: 0.0669
REMARK 3 S31: 1.3171 S32: -0.3940 S33: -0.2208
REMARK 3
REMARK 3 TLS GROUP : 33
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 111 B 120
REMARK 3 ORIGIN FOR THE GROUP (A): -13.9698 18.9740 -24.7735
REMARK 3 T TENSOR
REMARK 3 T11: 0.3894 T22: 0.2799
REMARK 3 T33: 0.2024 T12: 0.1774
REMARK 3 T13: 0.0624 T23: 0.0579
REMARK 3 L TENSOR
REMARK 3 L11: 39.5372 L22: 34.8101
REMARK 3 L33: 32.1957 L12: -25.2266
REMARK 3 L13: -29.6370 L23: 32.5760
REMARK 3 S TENSOR
REMARK 3 S11: -0.3281 S12: 0.0262 S13: -0.4557
REMARK 3 S21: 0.6598 S22: -0.1260 S23: 0.2786
REMARK 3 S31: -0.1416 S32: 0.4804 S33: 0.4542
REMARK 3
REMARK 3 TLS GROUP : 34
REMARK 3 NUMBER OF COMPONENTS GROUP : 1
REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI
REMARK 3 RESIDUE RANGE : B 121 B 124
REMARK 3 ORIGIN FOR THE GROUP (A): -10.1755 15.6462 -34.4991
REMARK 3 T TENSOR
REMARK 3 T11: 0.2554 T22: 0.5736
REMARK 3 T33: 0.2915 T12: 0.1471
REMARK 3 T13: -0.0329 T23: -0.1575
REMARK 3 L TENSOR
REMARK 3 L11: 55.6682 L22: 11.5460
REMARK 3 L33: 30.9943 L12: -17.0000
REMARK 3 L13: 6.5615 L23: -15.8616
REMARK 3 S TENSOR
REMARK 3 S11: 0.4018 S12: 4.1766 S13: -2.7942
REMARK 3 S21: -1.3229 S22: 1.1796 S23: -0.2494
REMARK 3 S31: 0.7553 S32: -0.1104 S33: -1.5814
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : BABINET MODEL WITH MASK
REMARK 3 PARAMETERS FOR MASK CALCULATION
REMARK 3 VDW PROBE RADIUS : 1.20
REMARK 3 ION PROBE RADIUS : 0.80
REMARK 3 SHRINKAGE RADIUS : 0.80
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING
REMARK 3 POSITIONS
REMARK 4
REMARK 4 2G7R COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-MAR-06.
REMARK 100 THE RCSB ID CODE IS RCSB036794.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 30-NOV-05
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : 2
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : APS
REMARK 200 BEAMLINE : 19-BM
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.979
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : SBC-3
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000
REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 6562
REMARK 200 RESOLUTION RANGE HIGH (A) : 2.700
REMARK 200 RESOLUTION RANGE LOW (A) : 19.791
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 98.6
REMARK 200 DATA REDUNDANCY : 1.800
REMARK 200 R MERGE (I) : 0.13000
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 18.0000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.70
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.80
REMARK 200 COMPLETENESS FOR SHELL (%) : 99.8
REMARK 200 DATA REDUNDANCY IN SHELL : 1.90
REMARK 200 R MERGE FOR SHELL (I) : 0.26900
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.000
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD
REMARK 200 SOFTWARE USED: SOLVE
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 47.88
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.36
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, SITTING DROP,
REMARK 280 TEMPERATURE 298.0K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,Y,-Z
REMARK 290 3555 X+1/2,Y+1/2,Z
REMARK 290 4555 -X+1/2,Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 43.46850
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 44.45500
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 43.46850
REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 44.45500
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1, 2
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 350
REMARK 350 BIOMOLECULE: 2
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 MET A 10
REMARK 465 GLY A 11
REMARK 465 SER A 12
REMARK 465 SER A 13
REMARK 465 HIS A 14
REMARK 465 HIS A 15
REMARK 465 HIS A 16
REMARK 465 HIS A 17
REMARK 465 HIS A 18
REMARK 465 HIS A 19
REMARK 465 SER A 20
REMARK 465 SER A 21
REMARK 465 GLY A 22
REMARK 465 LEU A 23
REMARK 465 VAL A 24
REMARK 465 PRO A 25
REMARK 465 ARG A 26
REMARK 465 GLY A 27
REMARK 465 SER A 28
REMARK 465 PRO A 49
REMARK 465 GLU A 50
REMARK 465 GLY A 51
REMARK 465 ARG A 52
REMARK 465 SER A 63
REMARK 465 ARG A 64
REMARK 465 GLY A 65
REMARK 465 ARG A 66
REMARK 465 LEU A 67
REMARK 465 ARG A 68
REMARK 465 PRO A 125
REMARK 465 GLY A 126
REMARK 465 MET B 10
REMARK 465 GLY B 11
REMARK 465 SER B 12
REMARK 465 SER B 13
REMARK 465 HIS B 14
REMARK 465 HIS B 15
REMARK 465 HIS B 16
REMARK 465 HIS B 17
REMARK 465 HIS B 18
REMARK 465 HIS B 19
REMARK 465 SER B 20
REMARK 465 SER B 21
REMARK 465 GLY B 22
REMARK 465 LEU B 23
REMARK 465 VAL B 24
REMARK 465 PRO B 25
REMARK 465 ARG B 26
REMARK 465 GLY B 27
REMARK 465 SER B 28
REMARK 465 PRO B 49
REMARK 465 GLU B 50
REMARK 465 GLY B 51
REMARK 465 ARG B 52
REMARK 465 SER B 63
REMARK 465 ARG B 64
REMARK 465 GLY B 65
REMARK 465 ARG B 66
REMARK 465 LEU B 67
REMARK 465 ARG B 68
REMARK 465 PRO B 125
REMARK 465 GLY B 126
REMARK 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 470 I=INSERTION CODE):
REMARK 470 M RES CSSEQI ATOMS
REMARK 470 ASP A 46 CB CG OD1 OD2
REMARK 470 ASP B 46 CB CG OD1 OD2
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ASP A 46 16.04 -61.80
REMARK 500 ASP B 46 15.99 -61.39
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2G7R A 29 126 UNP Q9UDY8 MALT1_HUMAN 29 126
DBREF 2G7R B 29 126 UNP Q9UDY8 MALT1_HUMAN 29 126
SEQADV 2G7R MET A 10 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY A 11 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER A 12 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER A 13 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R HIS A 14 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS A 15 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS A 16 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS A 17 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS A 18 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS A 19 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R SER A 20 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER A 21 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY A 22 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R LEU A 23 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R VAL A 24 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R PRO A 25 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R ARG A 26 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY A 27 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER A 28 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R MET B 10 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY B 11 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER B 12 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER B 13 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R HIS B 14 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS B 15 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS B 16 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS B 17 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS B 18 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R HIS B 19 UNP Q9UDY8 EXPRESSION TAG
SEQADV 2G7R SER B 20 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER B 21 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY B 22 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R LEU B 23 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R VAL B 24 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R PRO B 25 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R ARG B 26 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R GLY B 27 UNP Q9UDY8 CLONING ARTIFACT
SEQADV 2G7R SER B 28 UNP Q9UDY8 CLONING ARTIFACT
SEQRES 1 A 117 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 117 LEU VAL PRO ARG GLY SER THR LEU ASN ARG LEU ARG GLU
SEQRES 3 A 117 PRO LEU LEU ARG ARG LEU SER GLU LEU LEU ASP GLN ALA
SEQRES 4 A 117 PRO GLU GLY ARG GLY TRP ARG ARG LEU ALA GLU LEU ALA
SEQRES 5 A 117 GLY SER ARG GLY ARG LEU ARG LEU SER CYS LEU ASP LEU
SEQRES 6 A 117 GLU GLN CYS SER LEU LYS VAL LEU GLU PRO GLU GLY SER
SEQRES 7 A 117 PRO SER LEU CYS LEU LEU LYS LEU MET GLY GLU LYS GLY
SEQRES 8 A 117 CYS THR VAL THR GLU LEU SER ASP PHE LEU GLN ALA MET
SEQRES 9 A 117 GLU HIS THR GLU VAL LEU GLN LEU LEU SER PRO PRO GLY
SEQRES 1 B 117 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 B 117 LEU VAL PRO ARG GLY SER THR LEU ASN ARG LEU ARG GLU
SEQRES 3 B 117 PRO LEU LEU ARG ARG LEU SER GLU LEU LEU ASP GLN ALA
SEQRES 4 B 117 PRO GLU GLY ARG GLY TRP ARG ARG LEU ALA GLU LEU ALA
SEQRES 5 B 117 GLY SER ARG GLY ARG LEU ARG LEU SER CYS LEU ASP LEU
SEQRES 6 B 117 GLU GLN CYS SER LEU LYS VAL LEU GLU PRO GLU GLY SER
SEQRES 7 B 117 PRO SER LEU CYS LEU LEU LYS LEU MET GLY GLU LYS GLY
SEQRES 8 B 117 CYS THR VAL THR GLU LEU SER ASP PHE LEU GLN ALA MET
SEQRES 9 B 117 GLU HIS THR GLU VAL LEU GLN LEU LEU SER PRO PRO GLY
FORMUL 3 HOH *3(H2 O)
HELIX 1 1 THR A 29 LEU A 33 5 5
HELIX 2 2 ARG A 34 ASP A 46 1 13
HELIX 3 3 GLY A 53 ALA A 61 1 9
HELIX 4 4 SER A 70 LEU A 79 1 10
HELIX 5 5 LYS A 80 GLU A 83 5 4
HELIX 6 6 SER A 87 LYS A 99 1 13
HELIX 7 7 THR A 102 LEU A 122 1 21
HELIX 8 8 THR B 29 LEU B 33 5 5
HELIX 9 9 ARG B 34 ASP B 46 1 13
HELIX 10 10 GLY B 53 ALA B 61 1 9
HELIX 11 11 SER B 70 LEU B 79 1 10
HELIX 12 12 LYS B 80 GLU B 83 5 4
HELIX 13 13 SER B 87 LYS B 99 1 13
HELIX 14 14 THR B 102 LEU B 122 1 21
SSBOND 1 CYS A 77 CYS A 91 1555 1555 2.12
SSBOND 2 CYS B 77 CYS B 91 1555 1555 2.12
CRYST1 86.937 88.910 34.598 90.00 113.45 90.00 C 1 2 1 8
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.011503 0.000000 0.004989 0.00000
SCALE2 0.000000 0.011247 0.000000 0.00000
SCALE3 0.000000 0.000000 0.031505 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
