1GI3
A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2000-05-18 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.900, 62.270, 70.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 7.500 - 1.440 |
R-factor | 0.202 * |
Rwork | 0.202 |
R-free | 0.23500 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.018 |
RMSD bond angle | 3.600 |
Data reduction software | bioteX |
Data scaling software | bioteX |
Refinement software | X-PLOR (3.851) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.220 | 1.510 |
High resolution limit [Å] | 1.320 | 1.440 |
Rmerge | 0.095 | 0.255 |
Total number of observations | 110074 * | |
Number of reflections | 40323 | |
<I/σ(I)> | 7.4 | |
Completeness [%] | 61.2 | 37.2 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 8.1 | 298 | magnesium sulfate soak at pH 9.52. vapor diffusion at 298 K, pH 8.10 |
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)) |