4V0S
Crystal structure of Mycobacterium tuberculosis Type II Dehydroquinase D88N mutant inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-02-01 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 38.848, 65.187, 94.755 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.710 - 1.550 |
| R-factor | 0.13799 |
| Rwork | 0.135 |
| R-free | 0.18931 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y71 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.465 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 94.750 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.360 |
| Number of reflections | 34076 | |
| <I/σ(I)> | 15 | 2.9 |
| Completeness [%] | 95.6 | 76.2 |
| Redundancy | 5.5 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 28% PEG4000, 100 MM NA-CITRATE PH 6.2 |
