5OIO
InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-thiadiazol-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-09-15 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 91.390, 99.490, 185.670 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.480 - 2.740 |
R-factor | 0.159 |
Rwork | 0.157 |
R-free | 0.20100 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
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] | 92.840 | 3.870 |
High resolution limit [Å] | 2.740 | 2.740 |
Rmerge | 0.112 | 0.171 |
Number of reflections | 22089 | 14355 |
<I/σ(I)> | 12.4 | 8.1 |
Completeness [%] | 97.9 | 99.1 |
Redundancy | 2.8 | 2.8 |
CC(1/2) | 0.926 | 0.843 |
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. |