2PGB
Inhibitor-free human thrombin mutant C191A-C220A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 61.412, 96.597, 48.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.270 - 1.540 |
| R-factor | 0.183 |
| Rwork | 0.183 |
| R-free | 0.21700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1shh |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.600 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.052 | 0.315 |
| Number of reflections | 41996 | |
| <I/σ(I)> | 29.4 | 6.2 |
| Completeness [%] | 97.4 | 91 |
| Redundancy | 7.1 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 25% PEG 4000, 0.2 M Lithium Sulfate and 0.1 M TRIS- HCl pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
