4CIV
Crystal structure of Mycobacterium tuberculosis type 2 dehydroquinase in complex with (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.180, 126.180, 126.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.450 - 2.900 |
| R-factor | 0.21537 |
| Rwork | 0.212 |
| R-free | 0.27937 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y71 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.050 |
| 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] | 38.000 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.080 | 0.370 |
| Number of reflections | 3103 | |
| <I/σ(I)> | 13.3 | 2.2 |
| Completeness [%] | 81.8 | 71 |
| Redundancy | 5.7 | 2.2 |
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 |
