4B6R
Structure of Helicobacter pylori Type II Dehydroquinase inhibited by (2S)-2-(4-methoxy)benzyl-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 | 100.436, 100.436, 104.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.700 - 2.000 |
| R-factor | 0.21493 |
| Rwork | 0.212 |
| R-free | 0.27603 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c4v |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.451 |
| 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] | 58.700 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.340 |
| Number of reflections | 36522 | |
| <I/σ(I)> | 4.9 | 2.2 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 4.4 | 3.9 |
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 36% (W/V) POLYETHYLENEGLYCOL 4000, 0.1 M SODIUM CITRATE PH 5.4 |
