2Y71
Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-1,4,5-trihydroxy-3-((5-methylbenzo(b) thiophen-2-yl)methoxy)cyclohex-2-enecarboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-18 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.650, 126.650, 126.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.410 - 1.500 |
| R-factor | 0.12677 |
| Rwork | 0.125 |
| R-free | 0.16100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0s |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.510 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.100 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 0.370 |
| Number of reflections | 26866 | |
| <I/σ(I)> | 7.7 | 2 |
| Completeness [%] | 99.5 | 99.8 |
| Redundancy | 7.8 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 32% (V/V) 2-METHYL-2, 4-PENTANEDIOL, 0.3 M AMMONIUM SULPHATE, 0.1 M HEPES-NAOH PH 7.5 . |
