REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0019 24/04/2001 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) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.3 REMARK 3 NUMBER OF REFLECTIONS : 48678 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) : 0.179 REMARK 3 R VALUE (WORKING SET) : 0.177 REMARK 3 FREE R VALUE : 0.226 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.060 REMARK 3 FREE R VALUE TEST SET COUNT : 2466 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) : 1.90 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.95 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2691 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : 0.2110 REMARK 3 BIN FREE R VALUE SET COUNT : 144 REMARK 3 BIN FREE R VALUE : 0.2750 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 3967 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 524 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) : 21.76 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.08000 REMARK 3 B22 (A**2) : -0.08000 REMARK 3 B33 (A**2) : 0.15900 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 OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.134 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.136 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.092 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.757 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.959 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.931 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3960 ; 0.008 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 2611 ; 0.003 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5405 ; 1.220 ; 1.949 REMARK 3 BOND ANGLES OTHERS (DEGREES): 6328 ; 0.783 ; 3.003 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 512 ; 7.088 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 152 ;32.473 ;24.342 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 582 ;11.889 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 8 ;19.100 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 614 ; 0.070 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4461 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 790 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 712 ; 0.193 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 2698 ; 0.200 ; 0.200 REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 1893 ; 0.178 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): 2156 ; 0.085 ; 0.200 REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 475 ; 0.145 ; 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): 20 ; 0.251 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): 50 ; 0.225 ; 0.200 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 38 ; 0.291 ; 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): 3245 ; 4.763 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 4123 ; 5.362 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1682 ; 7.189 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1282 ; 8.440 ; 4.500 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 : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 5 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 : L 1 L 108 REMARK 3 ORIGIN FOR THE GROUP (A): 15.0920 -0.9800 5.7980 REMARK 3 T TENSOR REMARK 3 T11: -0.0730 T22: -0.0572 REMARK 3 T33: -0.2182 T12: -0.0236 REMARK 3 T13: -0.0192 T23: -0.0064 REMARK 3 L TENSOR REMARK 3 L11: 1.4576 L22: 0.9383 REMARK 3 L33: 1.1158 L12: -0.2515 REMARK 3 L13: -0.1336 L23: 0.3229 REMARK 3 S TENSOR REMARK 3 S11: -0.0883 S12: -0.0326 S13: 0.0464 REMARK 3 S21: -0.0539 S22: 0.0627 S23: -0.0248 REMARK 3 S31: -0.0368 S32: -0.0192 S33: 0.0256 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 : H 1 H 121 REMARK 3 ORIGIN FOR THE GROUP (A): 31.5410 2.3120 21.4820 REMARK 3 T TENSOR REMARK 3 T11: -0.0440 T22: 0.2269 REMARK 3 T33: -0.1755 T12: 0.0373 REMARK 3 T13: -0.0339 T23: -0.0910 REMARK 3 L TENSOR REMARK 3 L11: 2.9451 L22: 1.8993 REMARK 3 L33: 0.7924 L12: -1.7595 REMARK 3 L13: -0.1926 L23: 0.0801 REMARK 3 S TENSOR REMARK 3 S11: -0.3220 S12: -0.7995 S13: 0.2221 REMARK 3 S21: 0.1351 S22: 0.3510 S23: -0.1470 REMARK 3 S31: 0.0110 S32: 0.2146 S33: -0.0290 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 : L 109 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 40.9380 -25.0360 -6.3000 REMARK 3 T TENSOR REMARK 3 T11: 0.0574 T22: -0.0820 REMARK 3 T33: 0.1591 T12: -0.0799 REMARK 3 T13: 0.2036 T23: -0.0875 REMARK 3 L TENSOR REMARK 3 L11: 6.8738 L22: 1.2407 REMARK 3 L33: 1.4939 L12: -1.8052 REMARK 3 L13: -0.1055 L23: 0.3560 REMARK 3 S TENSOR REMARK 3 S11: -0.3281 S12: 0.1199 S13: -1.3391 REMARK 3 S21: 0.0570 S22: 0.0751 S23: 0.1198 REMARK 3 S31: 0.3853 S32: -0.0748 S33: 0.2531 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 : H 122 H 213 REMARK 3 ORIGIN FOR THE GROUP (A): 48.0980 -10.9910 -1.6730 REMARK 3 T TENSOR REMARK 3 T11: -0.0109 T22: -0.0644 REMARK 3 T33: -0.1310 T12: -0.0292 REMARK 3 T13: 0.0529 T23: -0.0133 REMARK 3 L TENSOR REMARK 3 L11: 3.0754 L22: 1.3497 REMARK 3 L33: 3.4746 L12: -0.0038 REMARK 3 L13: -0.0878 L23: 0.1923 REMARK 3 S TENSOR REMARK 3 S11: -0.1403 S12: -0.0397 S13: -0.2785 REMARK 3 S21: -0.1227 S22: -0.0130 S23: -0.1202 REMARK 3 S31: 0.0319 S32: 0.0229 S33: 0.1532 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 1 A 94 REMARK 3 ORIGIN FOR THE GROUP (A): 10.4360 20.1210 26.3570 REMARK 3 T TENSOR REMARK 3 T11: 0.0318 T22: 0.0416 REMARK 3 T33: -0.0953 T12: 0.0085 REMARK 3 T13: -0.0732 T23: -0.1074 REMARK 3 L TENSOR REMARK 3 L11: 1.7252 L22: 3.2268 REMARK 3 L33: 5.3726 L12: -1.7278 REMARK 3 L13: -1.6636 L23: 3.7189 REMARK 3 S TENSOR REMARK 3 S11: -0.0304 S12: -0.2402 S13: 0.2829 REMARK 3 S21: -0.1622 S22: 0.1365 S23: 0.0538 REMARK 3 S31: -0.4787 S32: 0.1841 S33: -0.1061 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 REMARK 3 RIDING POSITIONS REMARK 4 REMARK 4 2VXQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-JUL-08. REMARK 100 THE PDBE ID CODE IS EBI-36650. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 24-JUL-07 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.8 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SLS REMARK 200 BEAMLINE : X06SA REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.800 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM REMARK 200 DATA SCALING SOFTWARE : TRUNCATE SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 48722 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.90 REMARK 200 RESOLUTION RANGE LOW (A) : 27.56 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.4 REMARK 200 DATA REDUNDANCY : 5.53 REMARK 200 R MERGE (I) : 0.077 REMARK 200 R SYM (I) : 0.070 REMARK 200 FOR THE DATA SET : 17.89 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.92 REMARK 200 COMPLETENESS FOR SHELL (%) : 89.5 REMARK 200 DATA REDUNDANCY IN SHELL : 4.34 REMARK 200 R MERGE FOR SHELL (I) : 0.24 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.43 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRIES 1U6A, 1WH0 REMARK 200 REMARK 200 REMARK: NONE REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 50 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.5 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: HANGING DROP DIFFUSION, 1 REMARK 280 MICROL PROTEIN (IN 30 MM HEPES, 0.15 M NACL PH 6.8) MIXED REMARK 280 WITH 1 MICROL RESERVOIR (20% PEG 3350, 0.2 M NAF) REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 42 21 2 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 -Y+1/2,X+1/2,Z+1/2 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/2 REMARK 290 5555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/2 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-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 0.000000 -1.000000 0.000000 52.71850 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 52.71850 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 55.11250 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 52.71850 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 52.71850 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 55.11250 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 52.71850 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 52.71850 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 55.11250 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 52.71850 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 52.71850 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 55.11250 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 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: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PQS REMARK 350 TOTAL BURIED SURFACE AREA: 5450 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27550 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -36.4 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, H, L 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 375 REMARK 375 SPECIAL POSITION REMARK 375 HOH L2051 LIES ON A SPECIAL POSITION. REMARK 375 HOH L2065 LIES ON A SPECIAL POSITION. REMARK 375 HOH L2133 LIES ON A SPECIAL POSITION. 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 VAL A 1 REMARK 465 PRO A 2 REMARK 465 GLU A 95 REMARK 465 GLU A 96 REMARK 465 LYS H 132 REMARK 465 SER H 133 REMARK 465 THR H 134 REMARK 465 CYS L 214 REMARK 475 REMARK 475 ZERO OCCUPANCY RESIDUES REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY) REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES; REMARK 475 C=CHAIN IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE) REMARK 475 M RES C SSEQI REMARK 475 SER H 135 REMARK 475 GLY H 136 REMARK 480 REMARK 480 ZERO OCCUPANCY ATOM REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; REMARK 480 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 480 I=INSERTION CODE): REMARK 480 M RES CSSEQI ATOMS REMARK 480 LYS A 3 CG CD CE NZ REMARK 480 LYS A 10 CG CD CE NZ REMARK 480 LYS A 22 CG CD CE NZ REMARK 480 GLU A 24 CG CD OE1 OE2 REMARK 480 LYS A 46 CD CE NZ REMARK 480 GLU A 57 CG CD OE1 OE2 REMARK 480 GLU A 58 CD OE1 OE2 REMARK 480 LYS A 85 CD CE NZ REMARK 480 ARG H 29 CG CD NE CZ NH1 NH2 REMARK 480 ASN H 57 CG OD1 ND2 REMARK 480 LYS H 65 CD CE NZ REMARK 480 GLU H 76 CD OE1 OE2 REMARK 480 GLN H 109 CG CD OE1 NE2 REMARK 480 SER H 116 OG REMARK 480 SER H 130 CB OG REMARK 480 SER H 131 OG REMARK 480 LYS H 204 CG CD CE NZ REMARK 480 LYS H 209 CE NZ REMARK 480 GLU L 1 CD OE1 OE2 REMARK 480 LYS L 42 CE NZ REMARK 480 LYS L 126 CD CE NZ REMARK 480 LYS L 145 CG CD NZ REMARK 480 LYS L 169 CD CE NZ REMARK 480 LYS L 183 CE NZ REMARK 480 LYS L 188 CB CG CD CE NZ REMARK 480 LYS L 190 CG CD CE NZ REMARK 480 ARG L 211 CZ NH1 NH2 REMARK 480 GLU L 213 CG CD OE1 OE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 NH2 ARG L 18 O HOH L 2044 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O HOH L 2128 O HOH L 2128 7555 1.28 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 24 CB GLU A 24 CG 0.122 REMARK 500 GLU A 58 CG GLU A 58 CD 0.109 REMARK 500 LYS A 85 CG LYS A 85 CD -0.536 REMARK 500 ASN H 57 CB ASN H 57 CG -0.143 REMARK 500 SER H 116 CB SER H 116 OG 0.351 REMARK 500 SER H 130 CA SER H 130 CB -0.135 REMARK 500 SER H 131 CB SER H 131 OG 0.108 REMARK 500 GLY H 136 C GLY H 137 N -0.135 REMARK 500 ARG H 213 CD ARG H 213 NE 0.859 REMARK 500 ARG H 213 CG ARG H 213 CD -0.437 REMARK 500 ARG H 213 CZ ARG H 213 NH1 0.470 REMARK 500 ARG H 213 CZ ARG H 213 NH2 -0.807 REMARK 500 GLU L 1 CG GLU L 1 CD -0.389 REMARK 500 LYS L 126 CD LYS L 126 CE -0.215 REMARK 500 LYS L 126 CG LYS L 126 CD 0.352 REMARK 500 LYS L 145 CB LYS L 145 CG 0.172 REMARK 500 LYS L 145 CD LYS L 145 CE -0.409 REMARK 500 LYS L 145 CE LYS L 145 NZ 0.284 REMARK 500 LYS L 149 CD LYS L 149 CE 0.831 REMARK 500 LYS L 149 CG LYS L 149 CD 0.380 REMARK 500 LYS L 183 CD LYS L 183 CE -0.218 REMARK 500 LYS L 188 CA LYS L 188 CB -0.189 REMARK 500 ARG L 211 NE ARG L 211 CZ -0.529 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 LYS A 3 CA - CB - CG ANGL. DEV. = 21.1 DEGREES REMARK 500 LYS A 22 CA - CB - CG ANGL. DEV. = -16.3 DEGREES REMARK 500 LYS A 22 CB - CG - CD ANGL. DEV. = 16.6 DEGREES REMARK 500 LYS A 85 CB - CG - CD ANGL. DEV. = 35.8 DEGREES REMARK 500 ARG H 29 CA - CB - CG ANGL. DEV. = -30.3 DEGREES REMARK 500 ASN H 57 CA - CB - CG ANGL. DEV. = 15.2 DEGREES REMARK 500 ARG H 213 CB - CG - CD ANGL. DEV. = 21.8 DEGREES REMARK 500 ARG H 213 NE - CZ - NH1 ANGL. DEV. = -85.2 DEGREES REMARK 500 ARG H 213 NE - CZ - NH2 ANGL. DEV. = 21.9 DEGREES REMARK 500 ARG H 213 NH1 - CZ - NH2 ANGL. DEV. = 41.5 DEGREES REMARK 500 LYS L 42 CD - CE - NZ ANGL. DEV. = 24.2 DEGREES REMARK 500 LYS L 42 CG - CD - CE ANGL. DEV. = 30.7 DEGREES REMARK 500 LYS L 126 CB - CG - CD ANGL. DEV. = -21.7 DEGREES REMARK 500 LYS L 145 CA - CB - CG ANGL. DEV. = -14.1 DEGREES REMARK 500 LYS L 149 CD - CE - NZ ANGL. DEV. = -82.3 DEGREES REMARK 500 ARG L 211 CD - NE - CZ ANGL. DEV. = 40.4 DEGREES REMARK 500 ARG L 211 NE - CZ - NH1 ANGL. DEV. = -18.8 DEGREES REMARK 500 ARG L 211 NE - CZ - NH2 ANGL. DEV. = 18.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 ALA H 14 -7.97 73.90 REMARK 500 PRO H 42 -82.25 -13.13 REMARK 500 ILE H 49 -60.23 -98.89 REMARK 500 SER H 117 105.04 -172.29 REMARK 500 SER H 118 109.54 93.74 REMARK 500 ASP H 147 56.53 70.92 REMARK 500 ASN L 30 -120.07 50.30 REMARK 500 ALA L 51 -41.86 69.05 REMARK 500 ASN L 152 7.96 59.78 REMARK 500 LYS L 190 -64.83 -105.20 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 VAL H 115 SER H 116 -127.30 REMARK 500 SER H 116 SER H 117 147.23 REMARK 500 SER H 135 GLY H 136 111.72 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG H 213 0.16 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 SER H 118 24.9 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 700 REMARK 700 SHEET REMARK 700 THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN REMARK 700 ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, REMARK 700 TWO SHEETS ARE DEFINED.REMARK 999 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BMW RELATED DB: PDB REMARK 900 A FIBRONECTIN TYPE III FOLD IN PLANT REMARK 900 ALLERGENS: THE SOLUTION STRUCTURE OF PHL PII REMARK 900 FROM TIMOTHY GRASS POLLEN, NMR, 38 REMARK 900 STRUCTURES REMARK 900 RELATED ID: 1WHP RELATED DB: PDB REMARK 900 ALLERGEN PHL P 2 REMARK 900 RELATED ID: 1WHO RELATED DB: PDB REMARK 900 ALLERGEN PHL P 2 REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE ACCESSION NUMBER AJ458379 REFERS TO THE SEQUENCE OF REMARK 999 THE VARIABLE DOMAIN OF THE LIGHT CHAIN (KAPPA).THE ABOVE REMARK 999 GIVEN SEQUENCE INCLUDES ALSO THE CONSTANT DOMAIN OF THE REMARK 999 LIGHT CHAIN. REMARK 999 THE ACCESSION NUMBER AJ458382 REFERS TO THE SEQUENCE OF REMARK 999 THE VARIABLE DOMAIN OF THE HEAVY CHAIN. THE ABOVE GIVEN REMARK 999 SEQUENCE INCLUDES ALSO THE CONSTANT DOMAIN OF THE HEAVY REMARK 999 CHAIN.