Table 2. Data collection and refinement statistics for hMtb-BirA (3l2z) and dhMtb-BirA (3l1a).
| Statistics | 3l2z | 3l1a |
| Diffraction data | ||
| Space group | P212121 | P212121 |
| Unit-cell (Å) | a = 79.7,b = 62.8,c = 105.8 | a = 60.1,b = 64.0,c = 103.6 |
| Temperature (K) | 295 | 120 |
| Wavelength (Å) | 0.8088 | 1.5418 |
| Crystal-detector distance (mm) | 170 | 100 |
| Resolution limit (Å) | 15-2.8 (2.9-2.8) | 24-2.69 (2.82-2.69) |
| Exposure time per image (s) | 4 | 300 |
| No. of observed reflections | 89516 | 44885 |
| No. of Unique reflections | 15831 | 13250 |
| Completeness (%) | 99.4 (99.6) | 98.7 (96.8) |
| Average redundancy | 5.7 (5.8) | 3.2 (3.25) |
| Mean I/σ (I) | 17.2 (2.2) | 4.3 (2.1) |
| † R merge (%) | 9.8 (46.2) | 8.7 (34.9) |
| No. of molecules in ASU | 2 | 2 |
| Matthews coefficient (Å3 Da−1) | 2.2 | 1.7 |
| Solvent content (%) | 44 | 28 |
| Refinement and model quality | ||
| Resolution (Å) | 14-2.8 (2.89-2.80) | 23.99-2.69 (2.81-2.69) |
| No. of reflections used | 13373 (1188) | 11423 (1245) |
| Completeness (%) | 99.3 (100) | 99.2 (99) |
| ‡Rwork/§Rfree (%) | 17/23 (24.5/33.5) | 23/31 (26.6/37.4) |
| rms deviation bond lengths (Å) | 0.007 | 0.009 |
| rms deviation bond angles (°) | 1.036 | 1.350 |
| Average B factor (Å2) | 45.7 | 43.6 |
| Number of protein/solvent atoms | 3535/26 | 3579/31 |
| Ramachandran validation | ||
| Residues in favoured regions (%) | 97.2 | 90.8 |
| Residues in allowed regions (%) | 2.4 | 4.8 |
| Residues in disallowed regions (%) | 0.4 | 4.4 |
Values in parentheses are for the highest resolution shell.
†
R merge = ΣhklΣi |Ihkl −<Ihkl>|/ΣhklΣiIhkl, where Ihkl is the intensity of an individual measurement of the reflection with Miller indices h, k and l and <Ihkl> is the mean intensity of redundant measurements of that reflection.
‡
R work = Σhkl |Fo(hkl)−Fc(hkl)|/Σhkl |Fo(hkl)|, where Fo and Fc are observed and calculated structure factors, respectively.
§
R free calculated for a randomly selected subset of reflections (10%) that were omitted during the refinement.