1O2I
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 | 2001-05-14 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.670, 63.390, 69.210 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.000 - 1.500 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.21100 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 3.600 * |
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] | 28.920 | 1.570 |
High resolution limit [Å] | 1.400 * | 1.500 |
Rmerge | 0.085 | 0.299 |
Total number of observations | 70117 * | |
Number of reflections | 35909 * | |
<I/σ(I)> | 8.8 | 1.2 |
Completeness [%] | 75.0 | |
Redundancy | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 8.1 | 298 | Katz, B.A., (2001) J.Mol.Biol., 307, 1451. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 10 (mg/ml) | |
2 | 1 | reservoir | HEPES | 0.10 (M) | pH7.5 or 8.2 |
3 | 1 | reservoir | 0.30 (M) | ||
4 | 1 | reservoir | PEG5000 MME | 22 (%(v/v)) |