4APB
Crystal structure of Mycobacterium tuberculosis fumarase (Rv1098c) S318C in complex with fumarate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-03-18 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 97.997, 98.736, 188.171 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.370 - 1.940 |
| R-factor | 0.1488 |
| Rwork | 0.147 |
| R-free | 0.17450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4adm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.370 | 2.040 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.080 | 0.430 |
| Number of reflections | 134846 | |
| <I/σ(I)> | 11.4 | 3.2 |
| Completeness [%] | 99.4 | 97.8 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 20% PEG 3350, 0.2 M CACL2, pH 8.0 |
