HEADER IMMUNE SYSTEM 03-JAN-18 6C15
TITLE CD1C IN COMPLEX WITH PHOSPHATIDYLCHOLINE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: T-CELL SURFACE GLYCOPROTEIN CD1C;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: BETA-2-MICROGLOBULIN;
COMPND 7 CHAIN: B;
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: CD1C;
SOURCE 6 EXPRESSION_SYSTEM: HOMO SAPIENS;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 9606;
SOURCE 8 EXPRESSION_SYSTEM_CELL_LINE: HEK293S;
SOURCE 9 MOL_ID: 2;
SOURCE 10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 11 ORGANISM_COMMON: HUMAN;
SOURCE 12 ORGANISM_TAXID: 9606;
SOURCE 13 GENE: B2M, CDABP0092, HDCMA22P;
SOURCE 14 EXPRESSION_SYSTEM: HOMO SAPIENS;
SOURCE 15 EXPRESSION_SYSTEM_TAXID: 9606;
SOURCE 16 EXPRESSION_SYSTEM_CELL_LINE: HEK293S
KEYWDS ANTIGEN PRESENTATION, IMMUNE SYSTEM
EXPDTA X-RAY DIFFRACTION
AUTHOR K.S.WUN,J.ROSSJOHN
REVDAT 6 04-OCT-23 6C15 1 HETSYN
REVDAT 5 29-JUL-20 6C15 1 COMPND REMARK HETNAM LINK
REVDAT 5 2 1 SITE
REVDAT 4 01-JAN-20 6C15 1 REMARK
REVDAT 3 04-APR-18 6C15 1 JRNL
REVDAT 2 28-MAR-18 6C15 1 JRNL
REVDAT 1 21-MAR-18 6C15 0
JRNL AUTH K.S.WUN,J.F.REIJNEVELD,T.Y.CHENG,K.LADELL,A.P.ULDRICH,
JRNL AUTH 2 J.LE NOURS,K.L.MINERS,J.E.MCLAREN,E.J.GRANT,O.L.HAIGH,
JRNL AUTH 3 T.S.WATKINS,S.SULIMAN,S.IWANY,J.JIMENEZ,R.CALDERON,
JRNL AUTH 4 K.L.TAMARA,S.R.LEON,M.B.MURRAY,J.A.MAYFIELD,J.D.ALTMAN,
JRNL AUTH 5 A.W.PURCELL,J.J.MILES,D.I.GODFREY,S.GRAS,D.A.PRICE,
JRNL AUTH 6 I.VAN RHIJN,D.B.MOODY,J.ROSSJOHN
JRNL TITL T CELL AUTOREACTIVITY DIRECTED TOWARD CD1C ITSELF RATHER
JRNL TITL 2 THAN TOWARD CARRIED SELF LIPIDS.
JRNL REF NAT. IMMUNOL. V. 19 397 2018
JRNL REFN ESSN 1529-2916
JRNL PMID 29531339
JRNL DOI 10.1038/S41590-018-0065-7
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH K.S.WUN,J.ROSSJOHN
REMARK 1 TITL TO BE ADDED LATER
REMARK 1 REF TO BE PUBLISHED
REMARK 1 REFN
REMARK 2
REMARK 2 RESOLUTION. 3.21 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : BUSTER 2.10.3
REMARK 3 AUTHORS : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,
REMARK 3 : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,
REMARK 3 : WOMACK,MATTHEWS,TEN EYCK,TRONRUD
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.21
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 71.56
REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
REMARK 3 COMPLETENESS FOR RANGE (%) : 80.8
REMARK 3 NUMBER OF REFLECTIONS : 10955
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) : 0.210
REMARK 3 R VALUE (WORKING SET) : 0.208
REMARK 3 FREE R VALUE : 0.242
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.870
REMARK 3 FREE R VALUE TEST SET COUNT : 533
REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
REMARK 3
REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
REMARK 3 TOTAL NUMBER OF BINS USED : 6
REMARK 3 BIN RESOLUTION RANGE HIGH (ANGSTROMS) : 3.21
REMARK 3 BIN RESOLUTION RANGE LOW (ANGSTROMS) : 3.52
REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 23.50
REMARK 3 REFLECTIONS IN BIN (WORKING + TEST SET) : 737
REMARK 3 BIN R VALUE (WORKING + TEST SET) : 0.1948
REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 711
REMARK 3 BIN R VALUE (WORKING SET) : 0.1928
REMARK 3 BIN FREE R VALUE : 0.2465
REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 3.53
REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL
REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 2738
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 127
REMARK 3 SOLVENT ATOMS : 10
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 73.52
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 80.14
REMARK 3 OVERALL ANISOTROPIC B VALUE.
REMARK 3 B11 (A**2) : 0.51590
REMARK 3 B22 (A**2) : 0.51590
REMARK 3 B33 (A**2) : -1.03180
REMARK 3 B12 (A**2) : 0.00000
REMARK 3 B13 (A**2) : 0.00000
REMARK 3 B23 (A**2) : 0.00000
REMARK 3
REMARK 3 ESTIMATED COORDINATE ERROR.
REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.430
REMARK 3 DPI (BLOW EQ-10) BASED ON R VALUE (A) : NULL
REMARK 3 DPI (BLOW EQ-9) BASED ON FREE R VALUE (A) : 0.432
REMARK 3 DPI (CRUICKSHANK) BASED ON R VALUE (A) : NULL
REMARK 3 DPI (CRUICKSHANK) BASED ON FREE R VALUE (A) : NULL
REMARK 3
REMARK 3 REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797
REMARK 3 CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601
REMARK 3
REMARK 3 CORRELATION COEFFICIENTS.
REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.885
REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.919
REMARK 3
REMARK 3 NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15
REMARK 3 TERM COUNT WEIGHT FUNCTION.
REMARK 3 BOND LENGTHS : 2949 ; 2.000 ; HARMONIC
REMARK 3 BOND ANGLES : 4030 ; 2.000 ; HARMONIC
REMARK 3 TORSION ANGLES : 915 ; 2.000 ; SINUSOIDAL
REMARK 3 TRIGONAL CARBON PLANES : 48 ; 2.000 ; HARMONIC
REMARK 3 GENERAL PLANES : 444 ; 5.000 ; HARMONIC
REMARK 3 ISOTROPIC THERMAL FACTORS : 2949 ; 20.000 ; HARMONIC
REMARK 3 BAD NON-BONDED CONTACTS : 0 ; 5.000 ; SEMIHARMONIC
REMARK 3 IMPROPER TORSIONS : NULL ; NULL ; NULL
REMARK 3 PSEUDOROTATION ANGLES : NULL ; NULL ; NULL
REMARK 3 CHIRAL IMPROPER TORSION : 385 ; 5.000 ; SEMIHARMONIC
REMARK 3 SUM OF OCCUPANCIES : NULL ; NULL ; NULL
REMARK 3 UTILITY DISTANCES : NULL ; NULL ; NULL
REMARK 3 UTILITY ANGLES : NULL ; NULL ; NULL
REMARK 3 UTILITY TORSION : NULL ; NULL ; NULL
REMARK 3 IDEAL-DIST CONTACT TERM : 3357 ; 4.000 ; SEMIHARMONIC
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.010
REMARK 3 BOND ANGLES (DEGREES) : 1.22
REMARK 3 PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.96
REMARK 3 OTHER TORSION ANGLES (DEGREES) : 18.01
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 3
REMARK 3
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: { A|7 - A|188 A|304 - A|304 A|305 - A|305 }
REMARK 3 ORIGIN FOR THE GROUP (A): -31.0259 13.1966 17.0728
REMARK 3 T TENSOR
REMARK 3 T11: 0.2422 T22: -0.1542
REMARK 3 T33: -0.1521 T12: -0.2895
REMARK 3 T13: 0.1048 T23: 0.1599
REMARK 3 L TENSOR
REMARK 3 L11: 0.9326 L22: 3.1548
REMARK 3 L33: 6.7493 L12: 0.5570
REMARK 3 L13: -1.0935 L23: 0.4349
REMARK 3 S TENSOR
REMARK 3 S11: 0.4065 S12: -0.5164 S13: 0.2327
REMARK 3 S21: 0.3405 S22: -0.1454 S23: -0.1534
REMARK 3 S31: -0.7248 S32: -0.3549 S33: -0.2612
REMARK 3
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: { A|189 - A|283 }
REMARK 3 ORIGIN FOR THE GROUP (A): -39.6859 16.1436 -20.1950
REMARK 3 T TENSOR
REMARK 3 T11: 0.5075 T22: -0.1911
REMARK 3 T33: -0.3400 T12: 0.5982
REMARK 3 T13: 0.1620 T23: 0.4403
REMARK 3 L TENSOR
REMARK 3 L11: 5.2802 L22: 8.1899
REMARK 3 L33: 6.6309 L12: -1.7815
REMARK 3 L13: 0.9848 L23: 1.7571
REMARK 3 S TENSOR
REMARK 3 S11: 0.2348 S12: 0.3445 S13: 0.3455
REMARK 3 S21: -0.5819 S22: -0.0980 S23: 0.2408
REMARK 3 S31: -0.3858 S32: -0.3854 S33: -0.1368
REMARK 3
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: { B|9 - B|108 }
REMARK 3 ORIGIN FOR THE GROUP (A): -22.2902 18.6892 -7.3786
REMARK 3 T TENSOR
REMARK 3 T11: 0.3945 T22: -0.2445
REMARK 3 T33: -0.0393 T12: -0.0107
REMARK 3 T13: 0.2835 T23: 0.3947
REMARK 3 L TENSOR
REMARK 3 L11: 3.0854 L22: 5.8082
REMARK 3 L33: 6.0114 L12: -0.1725
REMARK 3 L13: 0.3338 L23: -0.6684
REMARK 3 S TENSOR
REMARK 3 S11: 0.3174 S12: 0.3543 S13: 0.1559
REMARK 3 S21: -0.6060 S22: 0.1753 S23: -0.2562
REMARK 3 S31: -0.7739 S32: 0.5486 S33: -0.4927
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 6C15 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JAN-18.
REMARK 100 THE DEPOSITION ID IS D_1000231876.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 15-FEB-16
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 6.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : AUSTRALIAN SYNCHROTRON
REMARK 200 BEAMLINE : MX2
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.9537
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : CCD
REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
REMARK 200 DATA SCALING SOFTWARE : SCALA
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13768
REMARK 200 RESOLUTION RANGE HIGH (A) : 3.200
REMARK 200 RESOLUTION RANGE LOW (A) : 90.000
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0
REMARK 200 DATA REDUNDANCY : 43.50
REMARK 200 R MERGE (I) : NULL
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 15.0000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.20
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.37
REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0
REMARK 200 DATA REDUNDANCY IN SHELL : 45.80
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.000
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: 3OV6
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 72.33
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.44
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% DIOXANE; 1.6 M AMMONIUM SULFATE;
REMARK 280 10 MM MES, PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE
REMARK 280 293K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -Y,X-Y,Z+2/3
REMARK 290 3555 -X+Y,-X,Z+1/3
REMARK 290 4555 -X,-Y,Z+1/2
REMARK 290 5555 Y,-X+Y,Z+1/6
REMARK 290 6555 X-Y,X,Z+5/6
REMARK 290 7555 Y,X,-Z+2/3
REMARK 290 8555 X-Y,-Y,-Z
REMARK 290 9555 -X,-X+Y,-Z+1/3
REMARK 290 10555 -Y,-X,-Z+1/6
REMARK 290 11555 -X+Y,Y,-Z+1/2
REMARK 290 12555 X,X-Y,-Z+5/6
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 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 244.55533
REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 122.27767
REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 183.41650
REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 61.13883
REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 305.69417
REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 244.55533
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000
REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 122.27767
REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000
REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 61.13883
REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 183.41650
REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000
REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000
REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 305.69417
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
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: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 6580 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 18030 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -42.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 GLU A -2
REMARK 465 THR A -1
REMARK 465 GLY A 0
REMARK 465 ALA A 1
REMARK 465 ASP A 2
REMARK 465 ALA A 3
REMARK 465 SER A 4
REMARK 465 GLN A 5
REMARK 465 GLU A 6
REMARK 465 HIS A 105
REMARK 465 SER A 106
REMARK 465 GLY A 107
REMARK 465 LYS A 108
REMARK 465 PRO A 257
REMARK 465 ALA A 258
REMARK 465 ARG A 284
REMARK 465 GLU B 8
REMARK 465 ALA B 25
REMARK 465 MET B 109
REMARK 465 GLY B 110
REMARK 465 SER B 111
REMARK 465 LEU B 112
REMARK 465 VAL B 113
REMARK 465 PRO B 114
REMARK 465 ARG B 115
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 HIS A 7 CG ND1 CD2 CE1 NE2
REMARK 470 VAL A 8 CG1 CG2
REMARK 470 SER A 9 OG
REMARK 470 SER A 17 OG
REMARK 470 GLN A 21 CG CD OE1 NE2
REMARK 470 ARG A 25 CG CD NE CZ NH1 NH2
REMARK 470 SER A 29 OG
REMARK 470 SER A 42 OG
REMARK 470 GLU A 43 CG CD OE1 OE2
REMARK 470 SER A 44 OG
REMARK 470 THR A 46 OG1 CG2
REMARK 470 ASN A 52 CG OD1 ND2
REMARK 470 LYS A 55 CG CD CE NZ
REMARK 470 GLU A 61 CG CD OE1 OE2
REMARK 470 ASP A 65 CG OD1 OD2
REMARK 470 LEU A 74 CG CD1 CD2
REMARK 470 SER A 86 OG
REMARK 470 GLN A 87 CG CD OE1 NE2
REMARK 470 ASP A 88 CG OD1 OD2
REMARK 470 TYR A 89 CG CD1 CD2 CE1 CE2 CZ OH
REMARK 470 SER A 90 OG
REMARK 470 LYS A 91 CG CD CE NZ
REMARK 470 LEU A 104 CG CD1 CD2
REMARK 470 SER A 109 OG
REMARK 470 GLU A 111 CG CD OE1 OE2
REMARK 470 GLN A 142 CG CD OE1 NE2
REMARK 470 GLU A 157 CG CD OE1 OE2
REMARK 470 SER A 165 OG
REMARK 470 LYS A 179 CG CD CE NZ
REMARK 470 MET A 180 CG SD CE
REMARK 470 ARG A 187 CG CD NE CZ NH1 NH2
REMARK 470 SER A 194 OG
REMARK 470 SER A 197 OG
REMARK 470 SER A 200 OG
REMARK 470 LEU A 203 CG CD1 CD2
REMARK 470 ARG A 223 CG CD NE CZ NH1 NH2
REMARK 470 ASN A 224 CG OD1 ND2
REMARK 470 GLU A 225 CG CD OE1 OE2
REMARK 470 GLN A 226 CG CD OE1 NE2
REMARK 470 GLU A 227 CG CD OE1 OE2
REMARK 470 LEU A 229 CG CD1 CD2
REMARK 470 THR A 231 OG1 CG2
REMARK 470 SER A 254 OG
REMARK 470 GLU A 255 CG CD OE1 OE2
REMARK 470 GLU A 256 CG CD OE1 OE2
REMARK 470 LEU A 260 CG CD1 CD2
REMARK 470 ARG A 263 CG CD NE CZ NH1 NH2
REMARK 470 ARG A 265 CG CD NE CZ NH1 NH2
REMARK 470 SER A 267 OG
REMARK 470 LEU A 269 CG CD1 CD2
REMARK 470 GLN A 272 CG CD OE1 NE2
REMARK 470 ASP A 273 CG OD1 OD2
REMARK 470 SER A 280 OG
REMARK 470 LEU A 281 CG CD1 CD2
REMARK 470 VAL A 282 CG1 CG2
REMARK 470 SER B 21 OG
REMARK 470 GLU B 26 CG CD OE1 OE2
REMARK 470 LYS B 29 CG CD CE NZ
REMARK 470 SER B 30 OG
REMARK 470 SER B 38 OG
REMARK 470 ASP B 44 CG OD1 OD2
REMARK 470 GLU B 46 CG CD OE1 OE2
REMARK 470 LYS B 51 CG CD CE NZ
REMARK 470 GLU B 54 CG CD OE1 OE2
REMARK 470 ARG B 55 CG CD NE CZ NH1 NH2
REMARK 470 GLU B 57 CG CD OE1 OE2
REMARK 470 LYS B 58 CG CD CE NZ
REMARK 470 GLU B 60 CG CD OE1 OE2
REMARK 470 SER B 62 OG
REMARK 470 LYS B 68 CG CD CE NZ
REMARK 470 THR B 78 OG1 CG2
REMARK 470 GLU B 79 CG CD OE1 OE2
REMARK 470 GLU B 84 CG CD OE1 OE2
REMARK 470 LYS B 85 CG CD CE NZ
REMARK 470 GLU B 87 CG CD OE1 OE2
REMARK 470 GLN B 99 CG CD OE1 NE2
REMARK 470 ILE B 102 CG1 CG2 CD1
REMARK 470 LYS B 104 CG CD CE NZ
REMARK 470 ARG B 107 CG CD NE CZ NH1 NH2
REMARK 470 ASP B 108 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 VAL A 8 96.39 -69.97
REMARK 500 ASP A 33 -120.56 63.36
REMARK 500 GLU A 62 -70.26 -69.29
REMARK 500 ASP A 88 78.48 -111.62
REMARK 500 TYR A 89 3.85 -61.80
REMARK 500 ASN A 128 -107.80 54.40
REMARK 500 PRO A 135 99.37 -64.53
REMARK 500 GLN A 151 -38.37 -130.89
REMARK 500 VAL A 155 -64.11 -23.79
REMARK 500 LYS A 179 -58.17 -27.19
REMARK 500 ASN A 224 -105.13 59.83
REMARK 500 SER A 254 95.77 -31.04
REMARK 500 GLU A 255 81.20 58.60
REMARK 500 ASP B 44 105.48 -49.45
REMARK 500 LYS B 58 72.10 40.82
REMARK 500 PRO B 100 155.12 -46.58
REMARK 500 ARG B 107 -127.47 -132.05
REMARK 500
REMARK 500 REMARK: NULL
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 NAG A 302
REMARK 610 6PL A 305
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6C09 RELATED DB: PDB
REMARK 900 6C09 CONTAINS THE SAME CD1C-BETA-2-MICROGLOBUILIN MOLECULE IN THIS
REMARK 900 STRUCTURE
DBREF 6C15 A 1 279 UNP P29017 CD1C_HUMAN 19 297
DBREF 6C15 B 11 109 UNP P61769 B2MG_HUMAN 21 119
SEQADV 6C15 GLU A -2 UNP P29017 EXPRESSION TAG
SEQADV 6C15 THR A -1 UNP P29017 EXPRESSION TAG
SEQADV 6C15 GLY A 0 UNP P29017 EXPRESSION TAG
SEQADV 6C15 SER A 280 UNP P29017 EXPRESSION TAG
SEQADV 6C15 LEU A 281 UNP P29017 EXPRESSION TAG
SEQADV 6C15 VAL A 282 UNP P29017 EXPRESSION TAG
SEQADV 6C15 PRO A 283 UNP P29017 EXPRESSION TAG
SEQADV 6C15 ARG A 284 UNP P29017 EXPRESSION TAG
SEQADV 6C15 GLU B 8 UNP P61769 EXPRESSION TAG
SEQADV 6C15 THR B 9 UNP P61769 EXPRESSION TAG
SEQADV 6C15 GLY B 10 UNP P61769 EXPRESSION TAG
SEQADV 6C15 GLY B 110 UNP P61769 EXPRESSION TAG
SEQADV 6C15 SER B 111 UNP P61769 EXPRESSION TAG
SEQADV 6C15 LEU B 112 UNP P61769 EXPRESSION TAG
SEQADV 6C15 VAL B 113 UNP P61769 EXPRESSION TAG
SEQADV 6C15 PRO B 114 UNP P61769 EXPRESSION TAG
SEQADV 6C15 ARG B 115 UNP P61769 EXPRESSION TAG
SEQRES 1 A 287 GLU THR GLY ALA ASP ALA SER GLN GLU HIS VAL SER PHE
SEQRES 2 A 287 HIS VAL ILE GLN ILE PHE SER PHE VAL ASN GLN SER TRP
SEQRES 3 A 287 ALA ARG GLY GLN GLY SER GLY TRP LEU ASP GLU LEU GLN
SEQRES 4 A 287 THR HIS GLY TRP ASP SER GLU SER GLY THR ILE ILE PHE
SEQRES 5 A 287 LEU HIS ASN TRP SER LYS GLY ASN PHE SER ASN GLU GLU
SEQRES 6 A 287 LEU SER ASP LEU GLU LEU LEU PHE ARG PHE TYR LEU PHE
SEQRES 7 A 287 GLY LEU THR ARG GLU ILE GLN ASP HIS ALA SER GLN ASP
SEQRES 8 A 287 TYR SER LYS TYR PRO PHE GLU VAL GLN VAL LYS ALA GLY
SEQRES 9 A 287 CYS GLU LEU HIS SER GLY LYS SER PRO GLU GLY PHE PHE
SEQRES 10 A 287 GLN VAL ALA PHE ASN GLY LEU ASP LEU LEU SER PHE GLN
SEQRES 11 A 287 ASN THR THR TRP VAL PRO SER PRO GLY CYS GLY SER LEU
SEQRES 12 A 287 ALA GLN SER VAL CYS HIS LEU LEU ASN HIS GLN TYR GLU
SEQRES 13 A 287 GLY VAL THR GLU THR VAL TYR ASN LEU ILE ARG SER THR
SEQRES 14 A 287 CYS PRO ARG PHE LEU LEU GLY LEU LEU ASP ALA GLY LYS
SEQRES 15 A 287 MET TYR VAL HIS ARG GLN VAL ARG PRO GLU ALA TRP LEU
SEQRES 16 A 287 SER SER ARG PRO SER LEU GLY SER GLY GLN LEU LEU LEU
SEQRES 17 A 287 VAL CYS HIS ALA SER GLY PHE TYR PRO LYS PRO VAL TRP
SEQRES 18 A 287 VAL THR TRP MET ARG ASN GLU GLN GLU GLN LEU GLY THR
SEQRES 19 A 287 LYS HIS GLY ASP ILE LEU PRO ASN ALA ASP GLY THR TRP
SEQRES 20 A 287 TYR LEU GLN VAL ILE LEU GLU VAL ALA SER GLU GLU PRO
SEQRES 21 A 287 ALA GLY LEU SER CYS ARG VAL ARG HIS SER SER LEU GLY
SEQRES 22 A 287 GLY GLN ASP ILE ILE LEU TYR TRP GLY SER LEU VAL PRO
SEQRES 23 A 287 ARG
SEQRES 1 B 108 GLU THR GLY ILE GLN ARG THR PRO LYS ILE GLN VAL TYR
SEQRES 2 B 108 SER ARG HIS PRO ALA GLU ASN GLY LYS SER ASN PHE LEU
SEQRES 3 B 108 ASN CYS TYR VAL SER GLY PHE HIS PRO SER ASP ILE GLU
SEQRES 4 B 108 VAL ASP LEU LEU LYS ASN GLY GLU ARG ILE GLU LYS VAL
SEQRES 5 B 108 GLU HIS SER ASP LEU SER PHE SER LYS ASP TRP SER PHE
SEQRES 6 B 108 TYR LEU LEU TYR TYR THR GLU PHE THR PRO THR GLU LYS
SEQRES 7 B 108 ASP GLU TYR ALA CYS ARG VAL ASN HIS VAL THR LEU SER
SEQRES 8 B 108 GLN PRO LYS ILE VAL LYS TRP ASP ARG ASP MET GLY SER
SEQRES 9 B 108 LEU VAL PRO ARG
HET NAG A 301 14
HET NAG A 302 11
HET NAG A 303 14
HET D12 A 304 12
HET 6PL A 305 50
HET NA A 306 1
HET SO4 A 307 5
HET BME A 308 4
HET EDO A 309 4
HET MES A 310 12
HETNAM NAG 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE
HETNAM D12 DODECANE
HETNAM 6PL (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-
HETNAM 2 6PL [(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-
HETNAM 3 6PL PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE
HETNAM NA SODIUM ION
HETNAM SO4 SULFATE ION
HETNAM BME BETA-MERCAPTOETHANOL
HETNAM EDO 1,2-ETHANEDIOL
HETNAM MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
HETSYN NAG N-ACETYL-BETA-D-GLUCOSAMINE; 2-ACETAMIDO-2-DEOXY-BETA-
HETSYN 2 NAG D-GLUCOSE; 2-ACETAMIDO-2-DEOXY-D-GLUCOSE; 2-ACETAMIDO-
HETSYN 3 NAG 2-DEOXY-GLUCOSE; N-ACETYL-D-GLUCOSAMINE
HETSYN 6PL 1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HETSYN EDO ETHYLENE GLYCOL
FORMUL 3 NAG 3(C8 H15 N O6)
FORMUL 6 D12 C12 H26
FORMUL 7 6PL C42 H85 N O8 P 1+
FORMUL 8 NA NA 1+
FORMUL 9 SO4 O4 S 2-
FORMUL 10 BME C2 H6 O S
FORMUL 11 EDO C2 H6 O2
FORMUL 12 MES C6 H13 N O4 S
FORMUL 13 HOH *10(H2 O)
HELIX 1 AA1 HIS A 51 GLY A 56 5 6
HELIX 2 AA2 SER A 59 SER A 86 1 28
HELIX 3 AA3 CYS A 137 GLN A 151 1 15
HELIX 4 AA4 GLY A 154 SER A 165 1 12
HELIX 5 AA5 SER A 165 GLY A 178 1 14
HELIX 6 AA6 GLY A 178 HIS A 183 1 6
SHEET 1 AA1 8 THR A 46 PHE A 49 0
SHEET 2 AA1 8 LEU A 35 ASP A 41 -1 N GLY A 39 O ILE A 48
SHEET 3 AA1 8 ALA A 24 LEU A 32 -1 N GLY A 30 O THR A 37
SHEET 4 AA1 8 SER A 9 PHE A 18 -1 N HIS A 11 O TRP A 31
SHEET 5 AA1 8 PHE A 94 GLU A 103 -1 O VAL A 98 N GLN A 14
SHEET 6 AA1 8 GLU A 111 PHE A 118 -1 O GLN A 115 N LYS A 99
SHEET 7 AA1 8 ASP A 122 GLN A 127 -1 O LEU A 123 N VAL A 116
SHEET 8 AA1 8 THR A 130 PRO A 133 -1 O THR A 130 N GLN A 127
SHEET 1 AA2 4 GLU A 189 PRO A 196 0
SHEET 2 AA2 4 GLN A 202 PHE A 212 -1 O LEU A 204 N ARG A 195
SHEET 3 AA2 4 TRP A 244 ALA A 253 -1 O VAL A 252 N LEU A 203
SHEET 4 AA2 4 LYS A 232 HIS A 233 -1 N LYS A 232 O ILE A 249
SHEET 1 AA3 4 GLU A 189 PRO A 196 0
SHEET 2 AA3 4 GLN A 202 PHE A 212 -1 O LEU A 204 N ARG A 195
SHEET 3 AA3 4 TRP A 244 ALA A 253 -1 O VAL A 252 N LEU A 203
SHEET 4 AA3 4 LEU A 237 PRO A 238 -1 N LEU A 237 O TYR A 245
SHEET 1 AA4 4 GLN A 226 GLU A 227 0
SHEET 2 AA4 4 VAL A 217 ARG A 223 -1 N ARG A 223 O GLN A 226
SHEET 3 AA4 4 LEU A 260 HIS A 266 -1 O SER A 261 N MET A 222
SHEET 4 AA4 4 ILE A 274 TRP A 278 -1 O ILE A 274 N VAL A 264
SHEET 1 AA5 4 LYS B 16 SER B 21 0
SHEET 2 AA5 4 ASN B 31 PHE B 40 -1 O ASN B 34 N TYR B 20
SHEET 3 AA5 4 PHE B 72 PHE B 80 -1 O PHE B 80 N ASN B 31
SHEET 4 AA5 4 GLU B 60 HIS B 61 -1 N GLU B 60 O TYR B 77
SHEET 1 AA6 4 LYS B 16 SER B 21 0
SHEET 2 AA6 4 ASN B 31 PHE B 40 -1 O ASN B 34 N TYR B 20
SHEET 3 AA6 4 PHE B 72 PHE B 80 -1 O PHE B 80 N ASN B 31
SHEET 4 AA6 4 SER B 65 PHE B 66 -1 N SER B 65 O TYR B 73
SHEET 1 AA7 4 GLU B 54 ARG B 55 0
SHEET 2 AA7 4 GLU B 46 LYS B 51 -1 N LYS B 51 O GLU B 54
SHEET 3 AA7 4 TYR B 88 ASN B 93 -1 O ALA B 89 N LEU B 50
SHEET 4 AA7 4 LYS B 101 LYS B 104 -1 O LYS B 101 N VAL B 92
SSBOND 1 CYS A 102 CYS A 167 1555 1555 2.06
SSBOND 2 CYS A 207 CYS A 262 1555 1555 2.05
SSBOND 3 CYS B 35 CYS B 90 1555 1555 2.04
LINK ND2 ASN A 20 C1 NAG A 301 1555 1555 1.43
LINK ND2 ASN A 57 C1 NAG A 302 1555 1555 1.43
LINK ND2 ASN A 128 C1 NAG A 303 1555 1555 1.44
LINK SG CYS A 137 S2 BME A 308 1555 1555 2.06
LINK O GLU A 153 NA NA A 306 1555 1555 2.92
CISPEP 1 TYR A 92 PRO A 93 0 -5.20
CISPEP 2 TYR A 213 PRO A 214 0 -3.90
CISPEP 3 HIS B 41 PRO B 42 0 1.30
CRYST1 84.255 84.255 366.833 90.00 90.00 120.00 P 65 2 2 12
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 0.011869 0.006852 0.000000 0.00000
SCALE2 0.000000 0.013705 0.000000 0.00000
SCALE3 0.000000 0.000000 0.002726 0.00000
(ATOM LINES ARE NOT SHOWN.)
END
