4CL0
Structure of the Mycobacterium tuberculosis Type II Dehydroquinase inhibited by a 3-dehydroquinic acid derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-07 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.003, 126.003, 126.003 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.590 - 3.100 |
| R-factor | 0.13607 |
| Rwork | 0.132 |
| R-free | 0.22814 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y71 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.393 |
| Data reduction software | XDS |
| Data scaling software | SCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.550 | 3.270 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.110 | 0.350 |
| Number of reflections | 3177 | |
| <I/σ(I)> | 19.9 | 7.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 9.8 | 9.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 32% (V/V) 2-METHYL-2,4-PENTANEDIOL, 0.3 M AMMONIUM SULFATE, 0.1 M 4-(2-HYDROXYETHYL)-PIPERAZINE- 1-ETHANESULFONIC ACID SODIUM SALT (HEPES) PH 7.5 |
