6ZUG
Crystal Structure of Thrombin in complex with compound10
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-02-07 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.541870 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.151, 71.058, 72.316 |
| Unit cell angles | 90.00, 100.27, 90.00 |
Refinement procedure
| Resolution | 31.780 - 1.800 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | inhouse |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.566 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.5) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.780 | 31.782 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.049 | 0.037 | 0.196 |
| Rmeas | 0.059 | 0.046 | 0.238 |
| Total number of observations | 3040 | 12782 | |
| Number of reflections | 30046 | 1022 | 4154 |
| <I/σ(I)> | 17.4 | 30.9 | 6.1 |
| Completeness [%] | 92.9 | 96.4 | 88.4 |
| Redundancy | 3.1 | 3 | 3.1 |
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 |
