8OTL
structure of InhA from Mycobacterium tuberculosis in complex with 5-(((4-(2-hydroxyphenoxy)benzyl)(octyl)amino)methyl)-2-phenoxyphenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-05-05 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 80.850, 100.875, 376.071 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.650 - 2.108 |
| R-factor | 0.2018 |
| Rwork | 0.200 |
| R-free | 0.23730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | MOLREP (11.9.02) |
| Refinement software | BUSTER (2.10.4 (8-JUN-2022)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.218 | 62.218 | 2.144 |
| High resolution limit [Å] | 2.108 | 5.720 | 2.108 |
| Rmerge | 0.165 | 0.063 | 0.876 |
| Rmeas | 0.175 | 0.067 | 0.933 |
| Rpim | 0.058 | 0.022 | 0.310 |
| Total number of observations | 752360 | 38030 | 38601 |
| Number of reflections | 84677 | 4652 | 4438 |
| <I/σ(I)> | 9.73 | 22.11 | 2.43 |
| Completeness [%] | 95.0 | 98.3 | 99.2 |
| Redundancy | 8.89 | 8.17 | 8.7 |
| CC(1/2) | 0.996 | 0.998 | 0.673 |
| Anomalous redundancy | 4.7 | 4.6 | 4.5 |
| CC(ano) | -0.078 | -0.094 | -0.040 |
| |DANO|/σ(DANO) | 0.8 | 0.7 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 285 | 14 % PEG 4000 100 mM ADA 100 mM acetate ammonium, pH 6.8, 5 % DMSO |
