4B6Q
Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2R)-2-(benzothiophen-5-yl)methyl-3-dehydroquinic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-26 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.267, 126.267, 126.267 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.070 - 1.540 |
| R-factor | 0.1362 |
| Rwork | 0.135 |
| R-free | 0.16556 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0s |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.564 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.000 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.060 | 0.380 |
| Number of reflections | 24676 | |
| <I/σ(I)> | 7.5 | 2.1 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 6.6 | 5.8 |
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 SODIUM SALT), PH 7.5 |
