5MTR
Crystal structure of M. tuberculosis InhA inhibited by PT512
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-06-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 2 1 |
Unit cell lengths | 87.590, 92.229, 180.531 |
Unit cell angles | 90.00, 96.05, 90.00 |
Refinement procedure
Resolution | 58.330 - 2.000 |
R-factor | 0.20648 |
Rwork | 0.205 |
R-free | 0.23406 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x23 |
Data reduction software | MOSFLM (5.8.0155) |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.330 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.103 | |
Rpim | 0.072 | |
Number of reflections | 155047 | 6972 |
<I/σ(I)> | 6.4 | 1.9 |
Completeness [%] | 80.3 | 73.4 |
Redundancy | 2.9 | 2.9 |
CC(1/2) | 0.988 | 0.446 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.6 M sodium acetate, pH 7.0 |