4B6S
Structure of Helicobacter pylori 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 | P 42 2 2 |
| Unit cell lengths | 100.190, 100.190, 104.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.650 - 1.900 |
| R-factor | 0.22797 |
| Rwork | 0.226 |
| R-free | 0.27839 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c4v |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.500 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.650 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.290 |
| Number of reflections | 42501 | |
| <I/σ(I)> | 7.5 | 1.9 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 7.8 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.4 | 50 MM TRIS-HCL PH 7.5, 1 MM 2-MERCAPTOETHANOL, 1 MM ETHYLENEDIAMINETETRAACETIC ACID, 200 MM SODIUM CHLORIDE, 32% (W/V) POLYETHYLENEGLYCOL 4000, 0.1 M SODIUM CITRATE PH 5.4 |
