6BU1
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-Br-3-OH-phenyldiketoacid
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 | PIXEL |
| Collection date | 2012-02-23 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.538, 79.538, 226.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.079 - 1.584 |
| R-factor | 0.1909 |
| Rwork | 0.189 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.825 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.620 |
| High resolution limit [Å] | 1.584 | 1.584 |
| Rmerge | 0.079 | 3.011 |
| Number of reflections | 88699 | 2728 |
| <I/σ(I)> | 7.9 | |
| Completeness [%] | 91.3 | 55.7 |
| Redundancy | 10.4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | PEG3350, Tris-HCl, MgCl2 |
