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 . |