2X22
crystal structure of M. tuberculosis InhA inhibited by PT70
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-08-01 |
Detector | RIGAKU IMAGE PLATE |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 89.806, 157.513, 91.229 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 91.290 - 2.100 |
R-factor | 0.17416 |
Rwork | 0.172 |
R-free | 0.21640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b37 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.465 |
Data reduction software | MOSFLM |
Data scaling software | TRUNCATE |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.160 | 2.120 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.080 | 0.300 |
Number of reflections | 37379 | |
<I/σ(I)> | 16 | 1.72 |
Completeness [%] | 98.1 | 89.8 |
Redundancy | 4.41 | 2.89 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 12-16% (W/V) PEG4000, 1% DMSO, 100MM ADA PH 6.8, 250MM AMMONIUM ACETATE |