3TU7
Human alpha-thrombin complexed with N-(methylsulfonyl)-D-phenylalanyl-N-((1-carbamimidoyl-4-piperidinyl)methyl)-l-prolinamide (BMS-189664)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1994-10-19 |
| Detector | RIGAKU RAXIS II |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 164.219, 48.952, 43.631 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.910 - 2.490 |
| R-factor | 0.1625 |
| Rwork | 0.159 |
| R-free | 0.22980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.260 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.590 |
| High resolution limit [Å] | 2.490 | 2.500 |
| Rmerge | 0.086 | 0.082 |
| Number of reflections | 10565 | |
| <I/σ(I)> | 10.9 | 9.5 |
| Completeness [%] | 81.6 | 63.9 |
| Redundancy | 2.5 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
