REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0102 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) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 46.03 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 92.5 REMARK 3 NUMBER OF REFLECTIONS : 51677 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) : 0.212 REMARK 3 R VALUE (WORKING SET) : 0.209 REMARK 3 FREE R VALUE : 0.271 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 2734 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) : 2.20 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2641 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 64.09 REMARK 3 BIN R VALUE (WORKING SET) : 0.2970 REMARK 3 BIN FREE R VALUE SET COUNT : 154 REMARK 3 BIN FREE R VALUE : 0.3580 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7018 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 383 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : 26.51 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 28.23 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 4.29000 REMARK 3 B22 (A**2) : 4.29000 REMARK 3 B33 (A**2) : -6.43000 REMARK 3 B12 (A**2) : 2.14000 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): 0.278 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.236 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.210 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 19.141 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.957 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.922 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7195 ; 0.016 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9802 ; 1.742 ; 1.958 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 910 ; 7.744 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 281 ;35.565 ;24.093 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1169 ;19.223 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 32 ;17.965 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1115 ; 0.117 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5392 ; 0.009 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL 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): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL 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): 4561 ; 0.664 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7429 ; 1.199 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2634 ; 2.100 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2373 ; 3.077 ; 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 : 8 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 : H 1 H 125 REMARK 3 ORIGIN FOR THE GROUP (A): -7.9660 49.9880 -5.5180 REMARK 3 T TENSOR REMARK 3 T11: 0.0107 T22: 0.3321 REMARK 3 T33: 0.2877 T12: -0.0491 REMARK 3 T13: 0.0088 T23: -0.0347 REMARK 3 L TENSOR REMARK 3 L11: 2.6152 L22: 1.9445 REMARK 3 L33: 2.0786 L12: -1.6034 REMARK 3 L13: -0.1767 L23: -0.0112 REMARK 3 S TENSOR REMARK 3 S11: 0.0961 S12: 0.0099 S13: 0.0983 REMARK 3 S21: -0.1322 S22: -0.0294 S23: -0.1435 REMARK 3 S31: -0.1372 S32: 0.5704 S33: -0.0667 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 126 H 229 REMARK 3 ORIGIN FOR THE GROUP (A): -17.6300 64.1750 23.0060 REMARK 3 T TENSOR REMARK 3 T11: 0.2282 T22: 0.6762 REMARK 3 T33: 0.4299 T12: -0.3836 REMARK 3 T13: 0.0820 T23: -0.1679 REMARK 3 L TENSOR REMARK 3 L11: 0.9367 L22: 2.0105 REMARK 3 L33: 12.6739 L12: 0.8863 REMARK 3 L13: 0.8716 L23: 0.0870 REMARK 3 S TENSOR REMARK 3 S11: 0.1684 S12: -0.1628 S13: 0.1519 REMARK 3 S21: 0.2003 S22: -0.0128 S23: -0.0449 REMARK 3 S31: -1.3664 S32: 2.0727 S33: -0.1556 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 1 L 113 REMARK 3 ORIGIN FOR THE GROUP (A): -3.9230 34.4760 9.0010 REMARK 3 T TENSOR REMARK 3 T11: 0.1468 T22: 0.2641 REMARK 3 T33: 0.3610 T12: 0.0399 REMARK 3 T13: 0.0418 T23: 0.0231 REMARK 3 L TENSOR REMARK 3 L11: 3.4053 L22: 2.4907 REMARK 3 L33: 6.1922 L12: -1.7059 REMARK 3 L13: -0.5857 L23: -0.4126 REMARK 3 S TENSOR REMARK 3 S11: -0.2492 S12: -0.3134 S13: -0.3637 REMARK 3 S21: 0.4862 S22: 0.1769 S23: 0.1355 REMARK 3 S31: 0.3910 S32: 0.2275 S33: 0.0724 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 : L 114 L 228 REMARK 3 ORIGIN FOR THE GROUP (A): -25.9260 55.7860 33.0500 REMARK 3 T TENSOR REMARK 3 T11: 0.0774 T22: 0.3088 REMARK 3 T33: 0.3156 T12: -0.0947 REMARK 3 T13: 0.0201 T23: -0.0217 REMARK 3 L TENSOR REMARK 3 L11: 0.8054 L22: 1.6814 REMARK 3 L33: 7.3752 L12: -0.2267 REMARK 3 L13: -0.6992 L23: 1.0972 REMARK 3 S TENSOR REMARK 3 S11: -0.0107 S12: -0.0897 S13: 0.0200 REMARK 3 S21: 0.1832 S22: 0.0432 S23: 0.0627 REMARK 3 S31: 0.4367 S32: 0.3299 S33: -0.0325 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 125 REMARK 3 ORIGIN FOR THE GROUP (A): -39.2610 32.3280 14.3420 REMARK 3 T TENSOR REMARK 3 T11: 0.1825 T22: 0.1258 REMARK 3 T33: 0.2657 T12: -0.1443 REMARK 3 T13: -0.0162 T23: 0.0264 REMARK 3 L TENSOR REMARK 3 L11: 0.9098 L22: 4.0182 REMARK 3 L33: 1.9216 L12: -0.1125 REMARK 3 L13: -0.0084 L23: -0.2024 REMARK 3 S TENSOR REMARK 3 S11: -0.0403 S12: -0.0586 S13: -0.0763 REMARK 3 S21: -0.0016 S22: 0.0793 S23: 0.1410 REMARK 3 S31: 0.3919 S32: -0.3643 S33: -0.0390 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 126 A 228 REMARK 3 ORIGIN FOR THE GROUP (A): -46.5260 47.2280 -14.0050 REMARK 3 T TENSOR REMARK 3 T11: 0.2335 T22: 0.6012 REMARK 3 T33: 0.4048 T12: -0.3785 REMARK 3 T13: -0.0905 T23: 0.1275 REMARK 3 L TENSOR REMARK 3 L11: 1.5868 L22: 0.8361 REMARK 3 L33: 12.8102 L12: -0.8572 REMARK 3 L13: -0.0916 L23: 0.7856 REMARK 3 S TENSOR REMARK 3 S11: 0.0528 S12: 0.1792 S13: -0.0295 REMARK 3 S21: -0.1843 S22: 0.1195 S23: 0.1753 REMARK 3 S31: 1.1955 S32: -2.2073 S33: -0.1723 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 : B 1 B 113 REMARK 3 ORIGIN FOR THE GROUP (A): -27.8240 20.6210 -0.1490 REMARK 3 T TENSOR REMARK 3 T11: 0.2278 T22: 0.1415 REMARK 3 T33: 0.3545 T12: -0.0033 REMARK 3 T13: 0.0507 T23: 0.0333 REMARK 3 L TENSOR REMARK 3 L11: 1.9331 L22: 4.8657 REMARK 3 L33: 5.6411 L12: -0.0844 REMARK 3 L13: -0.0367 L23: -0.0515 REMARK 3 S TENSOR REMARK 3 S11: 0.1815 S12: 0.3772 S13: -0.0438 REMARK 3 S21: -0.5737 S22: -0.2229 S23: -0.4160 REMARK 3 S31: 0.4919 S32: 0.1898 S33: 0.0414 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 : B 114 B 229 REMARK 3 ORIGIN FOR THE GROUP (A): -35.4840 50.4980 -24.2070 REMARK 3 T TENSOR REMARK 3 T11: 0.1941 T22: 0.2588 REMARK 3 T33: 0.3228 T12: -0.1362 REMARK 3 T13: -0.0194 T23: 0.0231 REMARK 3 L TENSOR REMARK 3 L11: 0.5849 L22: 1.4626 REMARK 3 L33: 7.5877 L12: 0.0485 REMARK 3 L13: -0.0302 L23: -1.2889 REMARK 3 S TENSOR REMARK 3 S11: 0.0709 S12: 0.1334 S13: 0.0654 REMARK 3 S21: -0.0443 S22: -0.0776 S23: -0.0143 REMARK 3 S31: 0.5538 S32: 0.0511 S33: 0.0067 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : 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 3AAZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-DEC-09. REMARK 100 THE RCSB ID CODE IS RCSB029031. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 25-JUN-09 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 7.4 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : AUSTRALIAN SYNCHROTRON REMARK 200 BEAMLINE : MX1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9566 REMARK 200 MONOCHROMATOR : GRAPHITE REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 210R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 51677 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 46.030 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 92.5 REMARK 200 DATA REDUNDANCY : 3.700 REMARK 200 R MERGE (I) : 0.09000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 16.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.26 REMARK 200 COMPLETENESS FOR SHELL (%) : 64.1 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I) : 0.43000 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 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: PDB ENTRY 3BAE, 1UM5, 8FAB REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.83 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.99 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350, 0.2M SODIUM SULFATE, REMARK 280 0.2M LITHIUM CITRATE, PH 7.4, VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 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 30.28900 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 60.57800 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4110 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 21380 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -30.0 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 350 REMARK 350 BIOMOLECULE: 2 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: 4150 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 21220 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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 GLY A 229 REMARK 465 ASP L 229 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 O HOH A 294 O HOH A 308 1.84 REMARK 500 O HOH B 275 O HOH H 251 1.94 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 CYS H 97 CB CYS H 97 SG -0.118 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 LEU A 4 CA - CB - CG ANGL. DEV. = 15.1 DEGREES REMARK 500 PRO B 45 C - N - CA ANGL. DEV. = 11.3 DEGREES REMARK 500 LEU H 4 CA - CB - CG ANGL. DEV. = 14.0 DEGREES REMARK 500 ARG H 40 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES REMARK 500 LEU H 201 CA - CB - CG ANGL. DEV. = 15.3 DEGREES REMARK 500 PRO L 45 C - N - CA ANGL. DEV. = 9.1 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 THR A 15 -16.86 89.03 REMARK 500 ARG A 30 -22.91 124.16 REMARK 500 ASP A 57 8.69 95.18 REMARK 500 TYR A 107 43.88 -84.44 REMARK 500 ASP A 113 -70.38 -123.24 REMARK 500 ASP A 156 41.30 73.52 REMARK 500 ASN A 167 38.78 81.00 REMARK 500 ALA A 170 116.32 -33.06 REMARK 500 THR A 172 -95.59 -129.48 REMARK 500 SER A 173 -75.16 44.80 REMARK 500 LYS A 226 169.99 92.01 REMARK 500 SER A 227 -34.93 -157.60 REMARK 500 PRO B 45 119.49 -21.15 REMARK 500 VAL B 56 -54.58 75.49 REMARK 500 SER B 72 160.69 179.48 REMARK 500 ARG B 113 -119.71 47.66 REMARK 500 THR B 114 148.02 -179.67 REMARK 500 GLN B 204 -9.64 -51.33 REMARK 500 THR H 15 -19.89 88.20 REMARK 500 ARG H 30 -26.06 96.81 REMARK 500 ALA H 51 148.75 -171.61 REMARK 500 LYS H 66 -49.02 -20.62 REMARK 500 ASP H 113 -85.63 -120.86 REMARK 500 ASP H 156 34.57 72.52 REMARK 500 LEU H 171 54.86 -106.89 REMARK 500 THR H 172 -89.01 -101.18 REMARK 500 SER H 173 -69.85 52.19 REMARK 500 LEU H 201 32.51 136.48 REMARK 500 THR H 203 45.02 -75.91 REMARK 500 ASN H 216 63.68 39.70 REMARK 500 PRO H 225 -136.23 -96.55 REMARK 500 LYS H 226 -164.60 -125.73 REMARK 500 SER H 227 -31.57 -136.13 REMARK 500 CYS H 228 108.11 58.32 REMARK 500 PRO L 45 114.18 -29.70 REMARK 500 VAL L 56 -55.78 77.57 REMARK 500 ARG L 113 -178.10 -69.70 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 THR A 172 22.8 L L OUTSIDE RANGE REMARK 500 VAL A 181 24.2 L L OUTSIDE RANGE REMARK 500 VAL H 181 24.2 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH H 240 DISTANCE = 5.18 ANGSTROMS REMARK 525 HOH H 243 DISTANCE = 6.36 ANGSTROMS REMARK 525 HOH H 304 DISTANCE = 5.09 ANGSTROMS REMARK 525 HOH H 330 DISTANCE = 8.49 ANGSTROMS