6ZUW
Crystal Structure of Thrombin in complex with compound40
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-09-09 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.541870 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.160, 71.310, 72.080 |
| Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
| Resolution | 70.930 - 2.000 |
| R-factor | 0.1682 |
| Rwork | 0.166 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.199 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.930 | 43.334 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.051 | 0.381 | |
| Rmeas | 0.106 | 0.055 | 0.411 |
| Rpim | 0.039 | 0.021 | 0.154 |
| Total number of observations | 168733 | 5570 | 23987 |
| Number of reflections | 23699 | 782 | 3434 |
| <I/σ(I)> | 12.7 | 24.9 | 5 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 7.1 | 7.1 | 7 |
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 |
