6ZV8
Crystal Structure of Thrombin in complex with compound51
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-09 |
| Detector | Nonius Kappa CCD |
| Wavelength(s) | 1.54187 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.166, 70.342, 71.372 |
| Unit cell angles | 90.00, 100.28, 90.00 |
Refinement procedure
| Resolution | 70.220 - 1.700 |
| R-factor | 0.2052 |
| Rwork | 0.203 |
| R-free | 0.24730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | INHOUSE |
| Data reduction software | SAINT |
| Data scaling software | XPREP (2008/2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (REFMAC 5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.230 | 70.230 | 1.610 |
| High resolution limit [Å] | 1.590 | 4.200 | 1.590 |
| Rmerge | 0.060 | 0.045 | 0.279 |
| Total number of observations | 130734 | ||
| Number of reflections | 130734 | 2038 | 729 |
| <I/σ(I)> | 12.95 | 38.15 | 2.39 |
| Completeness [%] | 89.2 | 79.9 | 89 |
| Redundancy | 2.84 | 3.85 | 1.96 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 283 | 0.02 M phosphate buffer pH 7.5, 27% PEG 8000, 100 mM NaCl |
