3SAZ
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(3-bromophenyl)-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 | 2008-02-09 |
| Detector | 2 x 2 mosaic CCD detector |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 78.216, 78.216, 223.578 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.570 - 2.040 |
| R-factor | 0.1649 |
| Rwork | 0.163 |
| R-free | 0.20400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.013 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.570 | 1.960 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.099 | 0.841 |
| Number of reflections | 56104 | |
| <I/σ(I)> | 6.3 | 2.1 |
| Completeness [%] | 99.8 | 40.5 |
| Redundancy | 15.3 | 13.8 |
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 , VAPOR DIFFUSION, HANGING DROP, temperature 290K, pH 8.0 |
