PMC:2724173 / 24037-26692 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/2724173","sourcedb":"PMC","sourceid":"2724173","source_url":"https://www.ncbi.nlm.nih.gov/pmc/2724173","text":"MxiCNΔ73 methylated MxiCNΔ73 methylated MxiCFL MxiCFL SeMet\nA. Data collection Peak Inflexion Rm1 Rm2\nNo. crystals used 1 1 1 1\nX-ray source ESRF ID29 Diamond I03 ESRF ID29 ESRF ID29\nDetector ADSC CCD scanner ADSC CCD scanner ADSC CCD scanner ADSC CCD scanner\nWavelength (Å) 0.9756 0.9757 0.9760 0.9799 0.9801 1.033 0.9756\nSpace group (Z) P222 (8) P212121 (12) P43212 (16) P43212 (8)\nUnit-cell dimensions\n a (Å) 83.48 89.31 91.37 85.54\n b (Å) 83.45 102.97 91.37 85.54\n c (Å) 117.07 123.57 215.84 118.2\nResolution limits (Å) 42.0–2.5 (2.64–2.50) 50.4–2.85 (3.00–2.85) 38.6–3.0 (3.16–3.00) 33.0–3.5 (3.69–3.50) 30.3–3.6 (3.79–3.60) 30.3–3.6 (3.79–3.60) 32.22–3.7 (3.90–3.70)\nMeasured reflections 100,493 (14,918) 84,697 (9,365) 129,136 (18,976) 49,227 (7385) 69,519 (10,267) 69,324 (10,270) 42,578 (6366)\nUnique reflections 28,754 (4173) 26,409 (3546) 18,797 (2675) 5964 (848) 5539 (773) 5525 (773) 4982 (714)\nCompleteness (%) 99.4 (99.9) 98.6 (93.3) 98.5 (98.4) 99.9 (99.9) 99.6 (99.9) 99.8 (99.9) 98.3 (99.3)\nMultiplicity 3.5 (3.6) 3.2 (2.6) 6.9 (7.1) 8.3 (8.7) 12.6 (13.3) 12.5 (13.3) 8.5 (8.9)\nR merge 0.068 (0.518) 0.112 (0.490) 0.072 (0.434) 0.136 (0.453) 0.135 (0.526) 0.142 (0.533) 0.140 (0.487)\nR pim 0.035 (0.269) 0.060 (0.283) 0.027 (0.164) 0.047 (0.153) 0.039 (0.144) 0.040 (0.145) 0.047 (0.160)\nAverage I/σ(I) 14.2 (2.7) 10.7 (2.4) 14.0 (4.5) 17.5 (4.9) 20.3 (5.3) 20.4 (5.4) 16.3(4.5)\nWilson B-value (Å2) 59.3 65.5 171 79.5 59.0 55.3 62.7\nB. Refinement C. MAD Phasing statistics\nResolution Range (Å) 42.0–2.5 (2.65–2.50) 50.4–2.85 (3.00–2.85) 38.6–3.0 (3.18–3.0) SHARP FOMacentrics: 0.945 (32–14 Å); 0.491 (32–3.5 Å); 0.174 (3.6–3.5 Å)\nWorking set reflections 23,449 (3,933) 25,054 (3,693) 17,728 (2,762) SHARP FOMcentrics: 0.789 (32–14 Å); 0.395 (32–3.5 Å); 0.127 (3.6–3.5 Å)\nFree set reflections 1259 (217) 1314 (211) 1014 (154)\nR 0.211 (0.237) 0.244 (0.245) 0.246 (0.306) SHARP phasing power (iso/ano):\nR free 0.265 (0.278) 0.273 (0.295) 0.270 (0.375) Peak: (-)/1.3; Inflexion: 1.3/0.1; Rm1:0.4/0.9;Rm2:0.3/0.6\nResidues A/B:64-355 A:73-355 A/B:73-355 Solvent flattened FOMoverall: 0.897 (32–8 Å); 0.870 (32–3.5 Å); 0.799 (3.6–3.5 Å)\nB:73-355\nC:72-352\nProtein atoms 4776 6967 4750\nWater molecules 191 135 13\nr.m.s.d. from ideal\n Bond lengths (Å) 0.006 0.006 0.005\n Bond angles (deg.) 0.935 0.821 0.773\nMean protein B-factor (Å2) 62.8 60.0 140\nRamachandran plot (non-Gly and Pro), residues in\n Favored regions (%) 94.4 95.8 92.2\n Allowed regions (%) 97.6 99.5 98.4\nPDB ID 2VJ4 2VIX 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