6SQL
Crystal structure of M. tuberculosis InhA in complex with NAD+ and N-(3-(aminomethyl)phenyl)-5-chloro-3-methylbenzo[b]thiophene-2-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-04-13 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97623 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.931, 97.931, 139.954 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 84.800 - 2.350 |
R-factor | 0.1642 |
Rwork | 0.162 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b35 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.15) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.800 | 84.800 | 2.480 |
High resolution limit [Å] | 2.350 | 7.440 | 2.350 |
Rmerge | 0.358 | 0.111 | 2.126 |
Rmeas | 0.369 | 0.115 | 2.183 |
Rpim | 0.085 | 0.029 | 0.490 |
Total number of observations | 9791 | 47644 | |
Number of reflections | 17416 | 654 | 2437 |
<I/σ(I)> | 11.9 | 25.3 | 3.8 |
Completeness [%] | 99.0 | 100 | 99.9 |
Redundancy | 18.3 | 15 | 19.6 |
CC(1/2) | 0.989 | 0.996 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.1 M HEPES pH 7.0 0.1 M sodium acetate 25-30% PEG 400 |