5OIC
InhA (T2A mutant) complexed with (4-((1H-pyrazol-1-yl)methyl)phenyl)methanol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-01 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 97.270, 97.270, 139.920 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.090 - 1.870 |
R-factor | 0.152 |
Rwork | 0.151 |
R-free | 0.18200 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.980 |
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] | 72.170 | 2.050 |
High resolution limit [Å] | 1.870 | 1.870 |
Rmerge | 0.112 | 0.731 |
Number of reflections | 32910 | 7730 |
<I/σ(I)> | 17.8 | 3 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.8 | 7.7 |
CC(1/2) | 0.999 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 35-42% Ethoxyethanol and 0.1M Mes pH 6.5 - 6.8. 5% glycerol used as cryoprotectant. Crystals were soaked to obtain ligand complex. |