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 |