4UVH
Discovery of pyrimidine isoxazoles InhA in complex with compound 10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-12 |
Detector | ADSC CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 64.817, 111.032, 67.665 |
Unit cell angles | 90.00, 98.58, 90.00 |
Refinement procedure
Resolution | 66.910 - 1.890 |
R-factor | 0.15457 |
Rwork | 0.153 |
R-free | 0.18551 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.397 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.800 | 1.990 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.060 | 0.240 |
Number of reflections | 71926 | |
<I/σ(I)> | 14.4 | 5.4 |
Completeness [%] | 95.1 | 82.5 |
Redundancy | 3.7 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |