6SQ9
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-hydroxynaphthalene-2-carboxylic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-13 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.92 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.403, 97.403, 140.689 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 54.024 - 1.750 |
R-factor | 0.1681 |
Rwork | 0.168 |
R-free | 0.17860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b35 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.17) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.350 | 84.350 | 2.020 |
High resolution limit [Å] | 1.746 | 3.490 | 1.750 |
Rmerge | 0.085 | 0.052 | 0.659 |
Rmeas | 0.087 | 0.053 | 0.672 |
Rpim | 0.017 | 0.011 | 0.129 |
Total number of observations | 119866 | 369232 | |
Number of reflections | 40716 | 5438 | 13985 |
<I/σ(I)> | 22.7 | 55.3 | 4.8 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 25.1 | 22 | 26.4 |
CC(1/2) | 0.999 | 0.999 | 0.987 |
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 |