5OIS
InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide
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 | 2016-12-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9796 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 105.540, 103.510, 177.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.530 - 2.240 |
R-factor | 0.172 |
Rwork | 0.171 |
R-free | 0.18900 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.080 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BUSTER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.530 | 2.300 |
High resolution limit [Å] | 2.240 | 2.240 |
Rmerge | 0.083 | 1.371 |
Number of reflections | 93202 | 6864 |
<I/σ(I)> | 13.3 | 1.4 |
Completeness [%] | 99.2 | 99.7 |
Redundancy | 6.7 | 6.8 |
CC(1/2) | 0.999 | 0.526 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 10% PEG6K, 0.1M Bicine pH9. Cryo - well + 25% ethylene glycol |