4CIY
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-((1R)-1-hydroxy-2- phenyl)ethylcyclohex-2-en-1-carboxylic acid
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 | 126.205, 126.205, 126.205 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.080 - 2.100 |
R-factor | 0.14802 |
Rwork | 0.145 |
R-free | 0.19754 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2y71 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.558 |
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] | 44.620 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.060 | 0.390 |
Number of reflections | 9857 | |
<I/σ(I)> | 19.8 | 4.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.7 | 5.9 |
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 |