1JOU
Crystal Structure of Native S195A Thrombin with an Unoccupied Active Site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.1 |
| Synchrotron site | SRS |
| Beamline | PX14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-07-31 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.244 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.230, 76.580, 97.320 |
| Unit cell angles | 90.00, 106.64, 90.00 |
Refinement procedure
| Resolution | 24.690 - 1.800 |
| R-factor | 0.222 * |
| Rwork | 0.222 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aht |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.700 | 1.990 |
| High resolution limit [Å] | 1.800 | 1.820 * |
| Rmerge | 0.080 | 0.464 |
| Total number of observations | 427741 * | |
| Number of reflections | 91836 | 20633 * |
| <I/σ(I)> | 6.7 | 1.6 |
| Completeness [%] | 99.9 | 96.2 * |
| Redundancy | 4.7 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7 * | 298 | ammonium acetate, sodium citrate, PEG 4000, glycerol, pH 5.6, VAPOR DIFFUSION, HANGING DROP at 298K, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | ammonium acetate | 170 (mM) | |
| 2 | 1 | reservoir | sodium citrate | 85 (mM) | |
| 3 | 1 | reservoir | PEG4000 | 25.5 (%) | |
| 4 | 1 | reservoir | glycerol | 15 (%) |
