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 |