5CEW
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-(pyridin-4-yl)thiazolidine-4-carboxylic 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 | 78.379, 78.379, 225.187 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.590 - 2.030 |
| R-factor | 0.209 |
| Rwork | 0.205 |
| R-free | 0.29200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n8i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.118 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (ccp4 6.5) |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.590 | 2.150 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.210 | |
| Number of reflections | 46051 | |
| <I/σ(I)> | 14.14 | 6.07 |
| Completeness [%] | 88.4 | 99 |
| Redundancy | 4.8 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | PEG 3350, magnesium chloride, tris |
