2VR4
Transition-state mimicry in mannoside hydrolysis: characterisation of twenty six inhibitors and insight into binding from linear free energy relationships and 3-D structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2007-03-17 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.195, 114.738, 99.173 |
| Unit cell angles | 90.00, 113.03, 90.00 |
Refinement procedure
| Resolution | 65.370 - 1.800 |
| R-factor | 0.179 |
| Rwork | 0.177 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2je8 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.625 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.4.0065) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.700 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.450 |
| Number of reflections | 172325 | |
| <I/σ(I)> | 11.5 | 3 |
| Completeness [%] | 99.0 | 98.7 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 16% PEG 3350, 0.2M NABR, 0.1M MES PH 6.4 |
