5E9X
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 81.661, 81.661, 226.559 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.917 - 1.943 |
| R-factor | 0.2222 |
| Rwork | 0.219 |
| R-free | 0.28510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.870 | 2.050 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.344 | 0.651 |
| Number of reflections | 56204 | |
| <I/σ(I)> | 14.61 | 1.27 |
| Completeness [%] | 98.6 | 95.3 |
| Redundancy | 8.6 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 290 | PEG 3350, magnesium chloride, tris |
