Table 1 Data collection and refinement statistics
From: Chemical logic of MraY inhibition by antibacterial nucleoside natural products
|  | Carbacaprazamycina (6OYH) | Capuramycinb (6OYZ) | 3′-hydroxymureidomycin Ac (6OZ6) |
|---|---|---|---|
Data collection | |||
 Space group | P21 | P21 | P21 |
Cell dimensions | |||
 a,b,c (Å) | 93.9 129.6 129.4 | 93.8 128.1 129.5 | 94.9 130.0 130.2 |
 α,β,γ (°) | 90.0 109.3 90.0 | 90.0 110.8 90.0 | 90.0 109.4 90.0 |
 Resolution (Å) | 43.94–2.95 (3.06–2.95) | 87.23–3.62 (3.75–3.62) | 72.55–3.70 (3.83–3.70) |
 R-pim | 0.079 (0.63) | 0.16 (0.52) | 0.30 (4.89) |
 Mean I/sigma(I) | 12.86 (1.20) | 10.25 (1.37) | 3.55 (1.25) |
 CC1/2 | 0.89 (0.44) | 0.96 (0.34) | 0.97 (0.66) |
 Completeness (%) | 98.70 (91.28) | 99.95 (99.82) | 100.00(100.00) |
 Completeness (%)d | — | — | 91.15(68.42) |
 Ellipsoidal completeness (%) | — | — | 100.00(99.4) |
 Multiplicity | 4.3 (2.6) | 15.2 (9.6) | 15.4 (11.6) |
Refinement | |||
 Resolution (Å) | 43.94–2.95 (3.06–2.95) | 87.64–3.62 (3.749–3.62) | 72.55–3.70 (3.832–3.70) |
 No. reflections | 60,824 (5560) | 32,752 (3238) | 29,150 (2190) |
 Rwork/Rfree (%) | 24.8/26.8 | 27.6/30.0 | 25.7/30.1 |
 Number of non-hydrogen atoms | 13,851 | 12,944 | 13,180 |
   Macromolecules | 13,611 | 12,904 | 13,000 |
   Ligands | 224 | 40 | 180 |
   Water | 16 | — | — |
 Average B-factor | 80.19 | 108.50 | 82.84 |
   Macromolecules | 79.96 | 108.42 | 82.49 |
   Ligands | 95.66 | 132.80 | 107.79 |
   Water | 60.16 | — | — |
R.M.S deviations | |||
 Bond lengths (Å) | 0.005 | 0.005 | 0.004 |
 Bond angles (°) | 0.73 | 0.74 | 0.70 |
