1O37
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 285 |
Detector technology | IMAGE PLATE |
Collection date | 2002-11-05 |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.090, 62.180, 70.530 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.000 - 1.450 |
R-factor | 0.227 |
Rwork | 0.225 |
R-free | 0.24100 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.025 |
RMSD bond angle | 3.900 |
Data reduction software | CrystalClear (1.3) |
Data scaling software | CrystalClear ((MSC/RIGAKU)) |
Refinement software | X-PLOR (3.851) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.000 | 1.490 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.065 | 0.396 |
Number of reflections | 49268 | |
<I/σ(I)> | 4.3 | 0.5 |
Completeness [%] | 93.4 | |
Redundancy | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.1 | 298 | sodium citrate soak at target pH (10.30). vapor diffusion at 298 K, pH 8.10 |