REMARK 2 REMARK 2 RESOLUTION. 1.64 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8_1069) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.64 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 23.17 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.350 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.6 REMARK 3 NUMBER OF REFLECTIONS : 107945 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.165 REMARK 3 R VALUE (WORKING SET) : 0.164 REMARK 3 FREE R VALUE : 0.198 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 5396 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 23.1752 - 5.0633 0.96 3772 184 0.1876 0.2022 REMARK 3 2 5.0633 - 4.0258 0.98 3659 206 0.1316 0.1677 REMARK 3 3 4.0258 - 3.5189 0.94 3480 181 0.1392 0.1602 REMARK 3 4 3.5189 - 3.1980 0.92 3389 165 0.1449 0.1656 REMARK 3 5 3.1980 - 2.9693 0.93 3388 183 0.1490 0.1821 REMARK 3 6 2.9693 - 2.7946 0.93 3388 174 0.1604 0.1911 REMARK 3 7 2.7946 - 2.6548 0.93 3369 174 0.1628 0.2049 REMARK 3 8 2.6548 - 2.5394 0.94 3399 182 0.1568 0.1950 REMARK 3 9 2.5394 - 2.4417 0.94 3389 175 0.1559 0.1999 REMARK 3 10 2.4417 - 2.3576 0.94 3362 211 0.1630 0.1924 REMARK 3 11 2.3576 - 2.2839 0.95 3426 172 0.1616 0.2193 REMARK 3 12 2.2839 - 2.2187 0.95 3429 159 0.1630 0.2088 REMARK 3 13 2.2187 - 2.1603 0.95 3440 175 0.1685 0.2126 REMARK 3 14 2.1603 - 2.1077 0.95 3452 158 0.1673 0.2478 REMARK 3 15 2.1077 - 2.0598 0.96 3431 188 0.1681 0.1942 REMARK 3 16 2.0598 - 2.0160 0.95 3386 194 0.1703 0.2141 REMARK 3 17 2.0160 - 1.9757 0.96 3475 171 0.1810 0.2182 REMARK 3 18 1.9757 - 1.9384 0.97 3482 159 0.1817 0.2386 REMARK 3 19 1.9384 - 1.9038 0.96 3450 199 0.1821 0.2272 REMARK 3 20 1.9038 - 1.8715 0.97 3456 183 0.1882 0.2387 REMARK 3 21 1.8715 - 1.8414 0.96 3431 169 0.1887 0.2391 REMARK 3 22 1.8414 - 1.8130 0.96 3435 169 0.1984 0.2502 REMARK 3 23 1.8130 - 1.7864 0.96 3474 184 0.2065 0.2295 REMARK 3 24 1.7864 - 1.7612 0.96 3392 186 0.2108 0.2413 REMARK 3 25 1.7612 - 1.7374 0.96 3434 198 0.2159 0.2425 REMARK 3 26 1.7374 - 1.7149 0.95 3374 178 0.2185 0.2692 REMARK 3 27 1.7149 - 1.6935 0.94 3374 197 0.2181 0.2530 REMARK 3 28 1.6935 - 1.6731 0.94 3364 180 0.2285 0.2710 REMARK 3 29 1.6731 - 1.6536 0.92 3285 171 0.2405 0.2568 REMARK 3 30 1.6536 - 1.6350 0.84 2964 171 0.2561 0.3068 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.30 REMARK 3 SHRINKAGE RADIUS : 1.11 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.150 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.550 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.005 6366 REMARK 3 ANGLE : 1.010 8614 REMARK 3 CHIRALITY : 0.060 975 REMARK 3 PLANARITY : 0.005 1083 REMARK 3 DIHEDRAL : 13.047 2315 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 6 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain G and (resid 44:253 or resid 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -12.3950 2.3390 45.4738 REMARK 3 T TENSOR REMARK 3 T11: 0.2626 T22: 0.1806 REMARK 3 T33: 0.2475 T12: 0.0109 REMARK 3 T13: 0.0002 T23: -0.0432 REMARK 3 L TENSOR REMARK 3 L11: 3.2292 L22: 4.6043 REMARK 3 L33: 4.4432 L12: -0.8998 REMARK 3 L13: 1.5964 L23: 0.5341 REMARK 3 S TENSOR REMARK 3 S11: -0.1028 S12: -0.0834 S13: 0.4470 REMARK 3 S21: -0.3049 S22: -0.0241 S23: 0.1237 REMARK 3 S31: -0.4392 S32: -0.1190 S33: 0.0900 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain G and resid 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -15.8331 -20.7783 47.0053 REMARK 3 T TENSOR REMARK 3 T11: 0.2225 T22: 0.2313 REMARK 3 T33: 0.1770 T12: -0.0069 REMARK 3 T13: 0.0508 T23: 0.0007 REMARK 3 L TENSOR REMARK 3 L11: 2.7649 L22: 2.5102 REMARK 3 L33: 3.4674 L12: 0.1598 REMARK 3 L13: 0.6305 L23: 0.9506 REMARK 3 S TENSOR REMARK 3 S11: -0.0083 S12: -0.4071 S13: -0.0925 REMARK 3 S21: 0.2987 S22: -0.0607 S23: 0.2685 REMARK 3 S31: 0.3393 S32: -0.4039 S33: 0.0320 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain H and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 2.4804 -26.5344 27.0636 REMARK 3 T TENSOR REMARK 3 T11: 0.1341 T22: 0.1510 REMARK 3 T33: 0.1115 T12: -0.0037 REMARK 3 T13: -0.0032 T23: 0.0095 REMARK 3 L TENSOR REMARK 3 L11: 1.4552 L22: 2.8613 REMARK 3 L33: 1.9477 L12: -0.4890 REMARK 3 L13: -0.2004 L23: 0.2032 REMARK 3 S TENSOR REMARK 3 S11: -0.0185 S12: -0.1211 S13: 0.0557 REMARK 3 S21: 0.0956 S22: -0.0376 S23: -0.0963 REMARK 3 S31: 0.0220 S32: 0.1220 S33: 0.0500 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain H and resid 114:217 REMARK 3 ORIGIN FOR THE GROUP (A): 19.0419 -42.3530 0.5050 REMARK 3 T TENSOR REMARK 3 T11: 0.1118 T22: 0.1119 REMARK 3 T33: 0.2205 T12: 0.0242 REMARK 3 T13: -0.0036 T23: -0.0153 REMARK 3 L TENSOR REMARK 3 L11: 2.8777 L22: 2.5719 REMARK 3 L33: 6.6984 L12: 0.5309 REMARK 3 L13: -2.1286 L23: -1.3987 REMARK 3 S TENSOR REMARK 3 S11: -0.0878 S12: 0.1479 S13: -0.1208 REMARK 3 S21: -0.0932 S22: 0.0811 S23: -0.1459 REMARK 3 S31: 0.0880 S32: 0.1463 S33: -0.0042 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain L and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -7.0249 -19.3132 7.2084 REMARK 3 T TENSOR REMARK 3 T11: 0.1248 T22: 0.1198 REMARK 3 T33: 0.1504 T12: 0.0321 REMARK 3 T13: -0.0201 T23: 0.0056 REMARK 3 L TENSOR REMARK 3 L11: 0.9910 L22: 2.2018 REMARK 3 L33: 3.7210 L12: -0.4422 REMARK 3 L13: -0.5549 L23: -0.1822 REMARK 3 S TENSOR REMARK 3 S11: 0.0586 S12: 0.0841 S13: 0.0348 REMARK 3 S21: -0.1116 S22: -0.0666 S23: -0.0336 REMARK 3 S31: 0.0559 S32: -0.0821 S33: 0.0142 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain L and resid 109:215 REMARK 3 ORIGIN FOR THE GROUP (A): 6.8055 -47.7853 -8.1010 REMARK 3 T TENSOR REMARK 3 T11: 0.1316 T22: 0.1652 REMARK 3 T33: 0.1975 T12: -0.0057 REMARK 3 T13: 0.0185 T23: -0.0269 REMARK 3 L TENSOR REMARK 3 L11: 1.1927 L22: 6.3120 REMARK 3 L33: 1.7626 L12: -0.8087 REMARK 3 L13: 0.2393 L23: -0.5535 REMARK 3 S TENSOR REMARK 3 S11: 0.0374 S12: 0.1102 S13: -0.2666 REMARK 3 S21: -0.1460 S22: 0.0276 S23: -0.0504 REMARK 3 S31: 0.2124 S32: -0.0666 S33: -0.0652 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4J6R COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-FEB-13. REMARK 100 THE RCSB ID CODE IS RCSB077666. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-APR-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0000 REMARK 200 MONOCHROMATOR : APS 22ID REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 108035 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.640 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 94.8 REMARK 200 DATA REDUNDANCY : 4.600 REMARK 200 R MERGE (I) : 0.06600 REMARK 200 R SYM (I) : 0.06600 REMARK 200 FOR THE DATA SET : 21.8000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL 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: 3SE9 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 53.04 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 10.5 % PEG 4000, 4 % MPD, 100 MM TRIS/ REMARK 280 HCL, 200 MM CACL2 , PH 8.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 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 31.02200 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 107.26700 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 34.34600 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 107.26700 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 31.02200 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 34.34600 REMARK 290 SMTRY3 4 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 APPLY THE FOLLOWING TO CHAINS: G, 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 PRO G 315 REMARK 465 ASN G 316 REMARK 465 ASN G 317 REMARK 465 GLY G 318 REMARK 465 GLY G 319 REMARK 465 SER G 320 REMARK 465 GLY G 321 REMARK 465 SER G 322 REMARK 465 GLY G 323 REMARK 465 GLY G 324 REMARK 465 ASP G 405 REMARK 465 SER G 406 REMARK 465 THR G 407 REMARK 465 GLN G 408 REMARK 465 GLU G 409 REMARK 465 SER G 410 REMARK 465 SER H 215 REMARK 465 CYS H 216 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 OD1 ASP G 461 O HOH G 902 1.77 REMARK 500 O HOH L 501 O HOH L 706 1.84 REMARK 500 O HOH G 662 O HOH G 917 1.90 REMARK 500 O HOH L 474 O HOH L 749 1.92 REMARK 500 O LYS G 460 O HOH G 793 1.92 REMARK 500 O HOH G 758 O HOH G 899 1.92 REMARK 500 O HOH G 900 O HOH G 901 1.93 REMARK 500 O HOH G 838 O HOH G 914 1.97 REMARK 500 O HOH G 925 O HOH H 739 1.99 REMARK 500 OD1 ASP G 461 O HOH G 903 1.99 REMARK 500 O HOH L 421 O HOH L 610 1.99 REMARK 500 O HOH H 664 O HOH H 719 2.00 REMARK 500 O HOH L 556 O HOH L 752 2.03 REMARK 500 O HOH L 513 O HOH L 649 2.03 REMARK 500 O HOH G 779 O HOH G 878 2.05 REMARK 500 O HOH L 656 O HOH L 740 2.07 REMARK 500 O HOH L 416 O HOH L 736 2.08 REMARK 500 O HOH L 544 O HOH L 706 2.08 REMARK 500 OG SER L 127 O HOH L 624 2.08 REMARK 500 O HOH L 722 O HOH L 727 2.08 REMARK 500 O HOH H 633 O HOH H 709 2.10 REMARK 500 OD1 ASN G 465 O HOH G 924 2.10 REMARK 500 O HOH G 849 O HOH G 864 2.11 REMARK 500 O HOH L 688 O HOH L 737 2.11 REMARK 500 O HOH L 730 O HOH L 733 2.11 REMARK 500 ND2 ASN G 88 O HOH G 739 2.11 REMARK 500 O HOH G 803 O HOH H 667 2.11 REMARK 500 O HOH L 463 O HOH L 574 2.12 REMARK 500 O HOH L 665 O HOH L 721 2.12 REMARK 500 O HOH H 684 O HOH H 686 2.13 REMARK 500 O HOH L 731 O HOH L 755 2.13 REMARK 500 O HOH L 520 O HOH L 736 2.13 REMARK 500 O HOH G 781 O HOH G 813 2.13 REMARK 500 O HOH H 675 O HOH L 686 2.13 REMARK 500 O HOH L 652 O HOH L 673 2.14 REMARK 500 O HOH G 806 O HOH G 809 2.14 REMARK 500 O HOH H 640 O HOH H 730 2.14 REMARK 500 O HOH H 646 O HOH H 647 2.14 REMARK 500 O HOH G 848 O HOH G 850 2.15 REMARK 500 O HOH G 846 O HOH G 912 2.16 REMARK 500 O HOH L 679 O HOH L 741 2.16 REMARK 500 O HOH G 793 O HOH L 661 2.16 REMARK 500 O HOH G 755 O HOH G 760 2.17 REMARK 500 O HOH G 902 O HOH G 903 2.18 REMARK 500 O HOH H 602 O HOH H 607 2.18 REMARK 500 O ILE G 491 O HOH G 836 2.18 REMARK 500 O HOH H 675 O HOH H 701 2.18 REMARK 500 O HOH L 584 O HOH L 720 2.19 REMARK 500 O HOH G 760 O HOH G 828 2.19 REMARK 500 O HOH H 629 O HOH H 630 2.19 REMARK 500 REMARK 500 THIS ENTRY HAS 51 CLOSE CONTACTS 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 H 402 O HOH L 610 4545 1.76 REMARK 500 O HOH L 605 O HOH L 611 4435 1.88 REMARK 500 O HOH G 882 O HOH H 728 3555 1.93 REMARK 500 O HOH H 593 O HOH L 681 4545 2.12 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 ASP G 57 33.95 -99.79 REMARK 500 LEU G 122 65.53 -112.93 REMARK 500 GLN G 258 -59.47 71.92 REMARK 500 ASN G 355 70.79 -67.18 REMARK 500 ASN G 392 58.44 -166.17 REMARK 500 VAL G 464 -61.74 85.41 REMARK 500 ALA L 51 -36.91 72.57 REMARK 500 HIS L 68 -96.05 69.11 REMARK 500 TYR L 91 -118.29 46.98 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 GLN G 428 ARG G 429 -149.95 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 G 905 DISTANCE = 5.06 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA L 301 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH L 743 O REMARK 620 2 HOH L 540 O 73.2 REMARK 620 3 HOH L 537 O 46.8 118.9 REMARK 620 N 1 2 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 509 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA G 510 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO G 511 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO G 512 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO G 513 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO G 514 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD H 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 306 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 307 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 308 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 309 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS H 310 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO L 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO L 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO L 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BU3 L 305 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4JB9 RELATED DB: PDB REMARK 900 RELATED ID: 3SE9 RELATED DB: PDB REMARK 900 VRC-PG04 REMARK 900 RELATED ID: 3SE8 RELATED DB: PDB REMARK 900 VRC03 REMARK 900 RELATED ID: 3U7Y RELATED DB: PDB REMARK 900 NIH45-46