1O3A
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 RU200 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2001-06-12 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.710, 63.520, 69.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.000 - 2.000 |
R-factor | 0.194 |
Rwork | 0.186 |
R-free | 0.22900 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.020 |
RMSD bond angle | 4.000 |
Data reduction software | bioteX (1.2) |
Data scaling software | bioteX |
Refinement software | X-PLOR (3.851) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.730 | 2.090 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.111 | 0.242 |
Number of reflections | 11796 | |
<I/σ(I)> | 6.1 | 1.44 |
Completeness [%] | 60.1 | |
Redundancy | 1.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.1 | 298 | magnesium sulfate soak at target pH (4.69). vapor diffusion at 298 K, pH 8.10 |