3DA9
Crystal structure of thrombin in complex with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-22 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.830, 71.455, 71.905 |
| Unit cell angles | 90.00, 100.35, 90.00 |
Refinement procedure
| Resolution | 70.000 - 1.800 |
| R-factor | 0.18393 |
| Rwork | 0.182 |
| R-free | 0.21456 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | apo |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.301 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CCP4 |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.710 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.570 |
| Number of reflections | 32305 | |
| <I/σ(I)> | 7.7 | 1.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.1 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | The drop was made by mixing 1.5 ul of the thrombin-hirudin complex and 1.5 ul of reservior solution containing: Phosphate buffer pH7.3, 28% PEG, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
