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 |