REMARK 2 REMARK 2 RESOLUTION. 3.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_1243) 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) : 3.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.27 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.380 REMARK 3 COMPLETENESS FOR RANGE (%) : 90.4 REMARK 3 NUMBER OF REFLECTIONS : 18053 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.230 REMARK 3 R VALUE (WORKING SET) : 0.229 REMARK 3 FREE R VALUE : 0.254 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 876 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 33.2665 - 7.0764 0.91 2496 143 0.1827 0.2116 REMARK 3 2 7.0764 - 5.6256 0.90 2529 135 0.2317 0.2299 REMARK 3 3 5.6256 - 4.9170 0.90 2488 134 0.1989 0.2384 REMARK 3 4 4.9170 - 4.4686 0.92 2551 143 0.1843 0.2583 REMARK 3 5 4.4686 - 4.1490 0.93 2533 136 0.1830 0.1846 REMARK 3 6 4.1490 - 3.9048 0.92 2587 147 0.2139 0.2410 REMARK 3 7 3.9048 - 3.7095 0.91 2557 127 0.2386 0.2539 REMARK 3 8 3.7095 - 3.5482 0.94 2583 135 0.2581 0.2996 REMARK 3 9 3.5482 - 3.4117 0.91 2572 139 0.2925 0.2963 REMARK 3 10 3.4117 - 3.2941 0.91 2515 131 0.3192 0.3789 REMARK 3 11 3.2941 - 3.1912 0.84 2361 122 0.3451 0.3319 REMARK 3 12 3.1912 - 3.1000 0.86 2379 128 0.3632 0.3914 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.450 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.170 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 : 0.003 4622 REMARK 3 ANGLE : 0.590 6274 REMARK 3 CHIRALITY : 0.042 722 REMARK 3 PLANARITY : 0.002 781 REMARK 3 DIHEDRAL : 9.281 1604 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 8 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'A' and (resid 858 through 1023 ) REMARK 3 ORIGIN FOR THE GROUP (A): -16.0277 -29.5091 -77.6583 REMARK 3 T TENSOR REMARK 3 T11: 0.4733 T22: 0.3899 REMARK 3 T33: 0.5518 T12: 0.0483 REMARK 3 T13: -0.0236 T23: -0.0085 REMARK 3 L TENSOR REMARK 3 L11: 5.0774 L22: 6.9243 REMARK 3 L33: 2.5219 L12: 5.4055 REMARK 3 L13: 0.6478 L23: 1.6548 REMARK 3 S TENSOR REMARK 3 S11: -0.0293 S12: 0.2568 S13: -0.2740 REMARK 3 S21: 0.2155 S22: 0.1828 S23: -0.2279 REMARK 3 S31: 0.0858 S32: 0.1006 S33: -0.2349 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'A' and (resid 1024 through 1231 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.4208 -10.9940 -40.5645 REMARK 3 T TENSOR REMARK 3 T11: 0.4704 T22: 0.4905 REMARK 3 T33: 0.3481 T12: 0.0289 REMARK 3 T13: 0.0285 T23: -0.0744 REMARK 3 L TENSOR REMARK 3 L11: 2.1447 L22: 1.2527 REMARK 3 L33: 5.2329 L12: 0.1270 REMARK 3 L13: 0.8674 L23: -1.0026 REMARK 3 S TENSOR REMARK 3 S11: 0.0288 S12: -0.2786 S13: 0.1274 REMARK 3 S21: 0.1520 S22: -0.0910 S23: 0.0126 REMARK 3 S31: -0.2591 S32: 0.1187 S33: 0.0553 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'A' and (resid 1263 through 1298 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.0598 -25.3169 -35.7801 REMARK 3 T TENSOR REMARK 3 T11: 0.5409 T22: 0.9991 REMARK 3 T33: 0.5749 T12: -0.0037 REMARK 3 T13: -0.0233 T23: -0.2430 REMARK 3 L TENSOR REMARK 3 L11: 5.1644 L22: 4.0982 REMARK 3 L33: 0.7526 L12: -0.1757 REMARK 3 L13: -0.6487 L23: -0.6843 REMARK 3 S TENSOR REMARK 3 S11: -0.1014 S12: -0.5535 S13: -0.2791 REMARK 3 S21: -0.0702 S22: -0.2211 S23: -0.7285 REMARK 3 S31: 0.0580 S32: -0.4834 S33: 0.3258 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'A' and (resid 1299 through 1304 ) REMARK 3 ORIGIN FOR THE GROUP (A): 1.3955 -24.7169 -60.2710 REMARK 3 T TENSOR REMARK 3 T11: 1.0530 T22: 1.6877 REMARK 3 T33: 0.9354 T12: -0.0893 REMARK 3 T13: -0.2586 T23: -0.0523 REMARK 3 L TENSOR REMARK 3 L11: 7.7266 L22: 5.0315 REMARK 3 L33: 2.0013 L12: -4.5322 REMARK 3 L13: -5.1272 L23: -1.3931 REMARK 3 S TENSOR REMARK 3 S11: -0.7207 S12: 1.1542 S13: 1.0556 REMARK 3 S21: -0.8506 S22: 0.3387 S23: -0.3431 REMARK 3 S31: 0.4019 S32: 0.5600 S33: 0.3812 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'A' and (resid 1305 through 1342 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.2479 -17.1836 -33.7019 REMARK 3 T TENSOR REMARK 3 T11: 0.5458 T22: 0.8207 REMARK 3 T33: 0.4203 T12: -0.1992 REMARK 3 T13: 0.0007 T23: -0.1170 REMARK 3 L TENSOR REMARK 3 L11: 3.7363 L22: 3.5730 REMARK 3 L33: 8.4024 L12: -1.0201 REMARK 3 L13: -3.4053 L23: 1.0232 REMARK 3 S TENSOR REMARK 3 S11: -0.2031 S12: 0.1277 S13: -0.1575 REMARK 3 S21: 0.4691 S22: -0.4627 S23: 0.3525 REMARK 3 S31: 0.6228 S32: -1.8624 S33: 0.6485 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'B' and (resid 1 through 52 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.1181 -17.4581 1.8390 REMARK 3 T TENSOR REMARK 3 T11: 0.4557 T22: 1.0324 REMARK 3 T33: 0.4648 T12: -0.0805 REMARK 3 T13: -0.0443 T23: 0.0279 REMARK 3 L TENSOR REMARK 3 L11: 1.8306 L22: 2.8639 REMARK 3 L33: 8.0049 L12: -0.6207 REMARK 3 L13: -1.3245 L23: 2.8446 REMARK 3 S TENSOR REMARK 3 S11: 0.0730 S12: 0.1073 S13: -0.0547 REMARK 3 S21: 0.1243 S22: 0.0709 S23: -0.0536 REMARK 3 S31: 0.0474 S32: 0.1429 S33: -0.0745 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'B' and (resid 53 through 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): 8.2045 -16.1964 -0.1657 REMARK 3 T TENSOR REMARK 3 T11: 0.8515 T22: 1.2072 REMARK 3 T33: 0.5406 T12: -0.0929 REMARK 3 T13: -0.1367 T23: -0.1836 REMARK 3 L TENSOR REMARK 3 L11: 4.7921 L22: 0.8659 REMARK 3 L33: 5.0293 L12: 0.3587 REMARK 3 L13: -0.4368 L23: 0.1421 REMARK 3 S TENSOR REMARK 3 S11: -0.0569 S12: 0.5008 S13: -0.3482 REMARK 3 S21: 0.0752 S22: -0.0677 S23: -0.0114 REMARK 3 S31: 0.3263 S32: 0.6221 S33: 0.0520 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'B' and (resid 77 through 120 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.8949 -15.6956 1.1580 REMARK 3 T TENSOR REMARK 3 T11: 0.5909 T22: 1.1065 REMARK 3 T33: 0.5391 T12: 0.0682 REMARK 3 T13: -0.0275 T23: -0.0265 REMARK 3 L TENSOR REMARK 3 L11: 3.8177 L22: 3.2179 REMARK 3 L33: 2.7920 L12: -2.0715 REMARK 3 L13: -2.0214 L23: 0.8187 REMARK 3 S TENSOR REMARK 3 S11: -0.2609 S12: -0.5220 S13: 0.0939 REMARK 3 S21: 0.5546 S22: 0.2709 S23: 0.0219 REMARK 3 S31: 0.0760 S32: -1.0733 S33: 0.0804 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 4LDL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUL-13. REMARK 100 THE RCSB ID CODE IS RCSB080495. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 13-DEC-12 REMARK 200 TEMPERATURE (KELVIN) : 78 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 9 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 23-ID-B REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.033 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL CRYO-COOLED REMARK 200 SI(111) 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 : PHENIX (PHENIX.REFINE: DEV_1241) REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 18053 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.100 REMARK 200 RESOLUTION RANGE LOW (A) : 33.300 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 94.5 REMARK 200 DATA REDUNDANCY : 4.600 REMARK 200 R MERGE (I) : 0.17700 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 6.2000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.20 REMARK 200 COMPLETENESS FOR SHELL (%) : 95.4 REMARK 200 DATA REDUNDANCY IN SHELL : 3.30 REMARK 200 R MERGE FOR SHELL (I) : 0.65900 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.900 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 4LDE REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 67.35 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.77 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.2-6.7, 40-100 MM REMARK 280 AMMONIUM PHOSPHATE DIBASIC, 18-24% PEG400, LIPIDIC CUBIC PHASE, 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 24.83500 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 151.55000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 33.24000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 151.55000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 24.83500 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 33.24000 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2310 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 28200 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 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 ASP A 852 REMARK 465 TYR A 853 REMARK 465 LYS A 854 REMARK 465 ASP A 855 REMARK 465 ASP A 856 REMARK 465 ASP A 857 REMARK 465 LYS A 1260 REMARK 465 ILE A 1261 REMARK 465 ASP A 1262 REMARK 465 ARG A 1343 REMARK 465 ARG A 1344 REMARK 465 SER A 1345 REMARK 465 SER A 1346 REMARK 465 LEU A 1347 REMARK 465 LYS A 1348 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 ASP A 858 CG OD1 OD2 REMARK 470 LYS A1060 CG CD CE NZ REMARK 470 GLU A1062 CG CD OE1 OE2 REMARK 470 ARG A1063 CG CD NE CZ NH1 NH2 REMARK 470 LYS A1149 CG CD CE NZ REMARK 470 PHE A1223 CG CD1 CD2 CE1 CE2 CZ REMARK 470 GLN A1224 CG CD OE1 NE2 REMARK 470 LYS A1227 CG CD CE NZ REMARK 470 GLN A1231 CG CD OE1 NE2 REMARK 470 LYS A1263 CG CD CE NZ REMARK 470 PHE A1264 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LEU A1266 CG CD1 CD2 REMARK 470 LYS A1270 CG CD CE NZ REMARK 470 GLN A1299 CD OE1 NE2 REMARK 470 GLN B 1 CG CD OE1 NE2 REMARK 470 GLN B 13 CG CD OE1 NE2 REMARK 470 SER B 25 OG REMARK 470 LYS B 64 CG CD CE NZ REMARK 470 SER B 120 OG 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 OE2 GLU A 876 NH1 ARG A 1010 2.02 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 ASN A 861 27.59 -140.23 REMARK 500 PHE A 864 83.39 72.92 REMARK 500 ILE A 894 77.55 -100.88 REMARK 500 SER A 955 32.07 -93.41 REMARK 500 ARG A 990 79.66 -101.99 REMARK 500 LYS A1097 -21.47 65.54 REMARK 500 THR A1098 -163.99 -128.86 REMARK 500 THR A1100 55.60 -118.11 REMARK 500 PHE A1101 -8.16 -145.64 REMARK 500 SER A1165 -79.84 -121.80 REMARK 500 PHE A1208 -56.91 -123.11 REMARK 500 ALA A1265 -159.71 -90.98 REMARK 500 ILE A1298 -74.58 -89.67 REMARK 500 CYS A1327 43.30 -141.04 REMARK 500 PRO B 41 102.72 -56.12 REMARK 500 ALA B 74 -2.12 -140.40 REMARK 500 PHE B 100 50.20 -95.80 REMARK 500 ILE B 103 -52.02 63.06 REMARK 500 TYR B 105 -168.54 -126.24 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 1WV A 1403 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 NA A1402 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A1184 O REMARK 620 2 ASN A1103 OD1 138.5 REMARK 620 3 HOH A1501 O 101.9 101.8 REMARK 620 4 CYS A1190 O 98.5 111.9 96.8 REMARK 620 5 GLU A1187 O 79.1 71.3 168.4 94.4 REMARK 620 N 1 2 3 4 REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE XQC A 1401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 1402 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1WV A 1403 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4LDE RELATED DB: PDB REMARK 900 THE SAME PROTEIN COMPLEXED TO BI167107 REMARK 900 RELATED ID: 4LDO RELATED DB: PDB REMARK 900 THE SAME PROTEIN BOUND TO ADRENALINE AND AN ENGINEERED REMARK 900 NANOBODY