1QUR
HUMAN ALPHA-THROMBIN IN COMPLEX WITH BIVALENT, BENZAMIDINE-BASED SYNTHETIC INHIBITOR
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 290 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-11-23 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 71.320, 72.410, 72.330 |
| Unit cell angles | 90.00, 100.27, 90.00 |
Refinement procedure
| Resolution | 9.000 - 2.000 |
| R-factor | 0.2085 * |
| Rwork | 0.209 |
| R-free | 0.24680 * |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.525 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 9.000 | 2.090 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.128 | 0.476 |
| Number of reflections | 23412 | |
| <I/σ(I)> | 4 | 1.2 |
| Completeness [%] | 93.4 | 82 |
| Redundancy | 2.3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 6 * | 6 * | 100 mM Tris/HCl, 300-500 mM NaCl, 22-32% (w/v) PEG 8000, macro seeding, temperature 280K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | HEPES | 3 (mM) | |
| 2 | 1 | drop | 150 (mM) | ||
| 3 | 1 | drop | inhibitor | 20 fold excess ob BZA-2 | |
| 4 | 1 | reservoir | PEG8000 | 22-32 (%(w/v)) | |
| 5 | 1 | reservoir | 300-500 (mM) | ||
| 6 | 1 | reservoir | Tris-HCl | 100 (mM) |
