6ZUX
Crystal Structure of Thrombin in complex with compound42a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-09-16 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.541870 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.260, 71.300, 72.450 |
| Unit cell angles | 90.00, 100.43, 90.00 |
Refinement procedure
| Resolution | 71.250 - 1.940 |
| R-factor | 0.1644 |
| Rwork | 0.162 |
| R-free | 0.20600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Inhouse |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.011 |
| 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] | 71.253 | 38.443 | 2.030 |
| High resolution limit [Å] | 1.939 | 6.090 | 1.939 |
| Rmerge | 0.023 | 0.199 | |
| Rmeas | 0.067 | 0.029 | 0.246 |
| Rpim | 0.038 | 0.017 | 0.142 |
| Total number of observations | 68635 | ||
| Number of reflections | 25381 | 765 | 3289 |
| <I/σ(I)> | 13 | 7.3 | 3.9 |
| Completeness [%] | 95.4 | 87.4 | 85.4 |
| Redundancy | 2.7 | 3 | 2.5 |
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 |
