3S9Z
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 4-(2-bromophenyl)-2,4-dioxobutanoic 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 |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.452, 79.452, 226.263 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.050 - 1.793 |
| R-factor | 0.1776 |
| Rwork | 0.175 |
| R-free | 0.21920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.024 |
| 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] | 45.050 | 1.660 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.192 | 0.951 |
| Number of reflections | 72929 | |
| <I/σ(I)> | 13.8 | 3.2 |
| Completeness [%] | 99.7 | 79 |
| Redundancy | 8.9 | 1 |
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 |
