6SQD
Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid
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 | 2014-05-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.605, 97.605, 139.455 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 84.528 - 1.720 |
R-factor | 0.1609 |
Rwork | 0.160 |
R-free | 0.18040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b35 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER (2.8.1) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.530 | 84.530 | 1.810 |
High resolution limit [Å] | 1.719 | 5.430 | 1.720 |
Rmerge | 0.059 | 0.043 | 0.758 |
Rmeas | 0.061 | 0.044 | 0.781 |
Rpim | 0.014 | 0.011 | 0.184 |
Total number of observations | 26052 | 107937 | |
Number of reflections | 42463 | 1547 | 6110 |
<I/σ(I)> | 24.8 | 58.1 | 3 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 18.9 | 16.8 | 17.7 |
CC(1/2) | 0.999 | 0.999 | 0.962 |
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 |