5CAH
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 80.690, 80.690, 226.286 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.472 - 2.303 |
| R-factor | 0.2061 |
| Rwork | 0.202 |
| R-free | 0.29020 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.042 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.472 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 34028 | |
| <I/σ(I)> | 15.49 | 15.49 |
| Completeness [%] | 99.7 | 99.6 |
| Redundancy | 6.6 | 1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |
