5C9R
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-((4-chlorophenyl)thio)propanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2011-11-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.497, 78.497, 224.279 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.570 - 2.000 |
| R-factor | 0.191 |
| Rwork | 0.187 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.130 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 49.746 |
| High resolution limit [Å] | 2.004 |
| Rmerge | 0.085 |
| Number of reflections | 47442 |
| <I/σ(I)> | 34.3 |
| Completeness [%] | 98.4 |
| Redundancy | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 310 | PEG 3350, magnesium chloride, tris |
