5CBJ
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-(phenylthio)acrylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.987 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.033, 79.033, 225.862 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.873 - 1.957 |
| R-factor | 0.2113 |
| Rwork | 0.208 |
| R-free | 0.27190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.094 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.870 | 2.050 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Number of reflections | 46989 | |
| <I/σ(I)> | 15.81 | |
| Completeness [%] | 88.9 | 91.7 |
| Redundancy | 5.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |
