1GJA
ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 1998-08-24 |
Detector | RIGAKU RAXIS IV |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.840, 50.260, 66.380 |
Unit cell angles | 90.00, 113.13, 90.00 |
Refinement procedure
Resolution | 7.000 - 2.000 * |
R-factor | 0.159 * |
Rwork | 0.186 |
R-free | 0.20900 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.015 |
RMSD bond angle | 3.500 |
Data reduction software | bioteX |
Data scaling software | bioteX |
Refinement software | X-PLOR (3.851) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.800 | 1.750 |
High resolution limit [Å] | 1.410 | 1.560 * |
Rmerge | 0.054 | 0.260 |
Number of reflections | 25786 * | |
<I/σ(I)> | 13.4 | |
Completeness [%] | 49.2 | |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.4 * | 298 | Katz, B.A., (2000) Chem.Biol., 7, 299. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 0.28 (mM) | |
2 | 1 | drop | inhibitor | 1.4 (mM) | |
3 | 1 | reservoir | 2-propanol | 20 (%) | |
4 | 1 | reservoir | PEG4000 | 20 (%) | |
5 | 1 | reservoir | sodium citrate | 100 (mM) |