4D0R
Mtb InhA complex with Pyradizinone compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-07 |
Detector | RIGAKU CCD |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 96.997, 96.997, 139.137 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 84.000 - 2.750 |
R-factor | 0.2179 |
Rwork | 0.217 |
R-free | 0.24150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.000 | 2.890 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.090 | 0.370 |
Number of reflections | 10586 | |
<I/σ(I)> | 10 | 3.2 |
Completeness [%] | 99.3 | 92 |
Redundancy | 3.9 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |