4B6O
Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-(4-methoxy)benzyl-3-dehydroquinic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-06 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.190, 126.190, 126.190 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.050 - 2.000 |
| R-factor | 0.14735 |
| Rwork | 0.144 |
| R-free | 0.17799 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0s |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.418 |
| 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] | 63.100 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.100 | 0.330 |
| Number of reflections | 11386 | |
| <I/σ(I)> | 6.9 | 2.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7.4 |
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 |
