3S9I
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-4-dioxo-4-phenylbutanoic acid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2009-06-19 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.331, 79.331, 225.945 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.990 - 1.900 |
| R-factor | 0.17 |
| Rwork | 0.168 |
| R-free | 0.20300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.109 | 0.532 |
| Number of reflections | 57789 | |
| <I/σ(I)> | 13.8 | |
| Completeness [%] | 99.0 | 68.2 |
| Redundancy | 13.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 290 | 20% PEG 3350, 0.1 M magnesium chloride, 0.1 M TRIS-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
