3SB0
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(2-chloro-6-fluoro-3-methylphenyl)-2,4-dioxobutanoic acid inhibitor
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 | 2010-04-03 |
| Detector | 2 x 2 mosaic CCD detector |
| Wavelength(s) | 0.97929 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.534, 78.534, 224.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.605 - 2.199 |
| R-factor | 0.1747 |
| Rwork | 0.172 |
| R-free | 0.22310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.062 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.605 | 1.760 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.191 | |
| Number of reflections | 68086 | |
| <I/σ(I)> | 6.2 | |
| Completeness [%] | 95.7 | 7.5 |
| Redundancy | 11.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 290 | 20% PEG 3350, 0.1 M magnesium chloride, 0.1 M TRIS-HCl , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
