5SYJ
Crystal structure of the D141A variant of B. pseudomallei KatGin complex with isoniazid
Replaces: 4KWQExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-01-30 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.640, 114.640, 174.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.880 |
| R-factor | 0.1418 |
| Rwork | 0.140 |
| R-free | 0.17030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1MWV |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.296 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.890 | 1.970 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.063 | 0.562 |
| Number of reflections | 155033 | |
| <I/σ(I)> | 14.3 | 1.57 |
| Completeness [%] | 98.4 | 87.8 |
| Redundancy | 3.6 | 2.91 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 16-20% PEG 4000, 20% MPD, 0.1 M sodium citrate pH 5.6 |
