4B6P
Structure of Mycobacterium tuberculosis Type II Dehydroquinase inhibited by (2S)-2-Perfluorobenzyl-3-dehydroquinic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-26 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.270, 126.270, 126.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.640 - 2.300 |
| R-factor | 0.17207 |
| Rwork | 0.169 |
| R-free | 0.22313 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0s |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.533 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.640 | 2.430 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.110 | 0.390 |
| Number of reflections | 7534 | |
| <I/σ(I)> | 5.4 | 1.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.3 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 50 MM TRIS-HCL PH 7.5 1 MM 2-MERCAPTOETHANOL 1 MM ETHYLENEDIAMINETETRAACETIC ACID 200 MM SODIUM CHLORIDE 20% (W/V) POLYETHYLENEGLYCOL 2000ME 0.1 M 3-(N-MORPHOLINO)PROPANESULFONIC ACID (MOPS) PH 6.5 |
