9H79
Crystal structure of Thrombin in complex with a Chlorothiophene-based inhibitor, CP2, discovered by a novel rapid nanoscale library screening.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-13 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.8371 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.700, 85.325, 214.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.370 - 3.000 |
| R-factor | 0.2074 |
| Rwork | 0.204 |
| R-free | 0.26620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.809 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.370 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 1.490 | |
| Number of reflections | 28579 | 4520 |
| <I/σ(I)> | 5.7 | 1.1 |
| Completeness [%] | 99.9 | |
| Redundancy | 5.5 | |
| CC(1/2) | 0.979 | 0.541 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 100 mM Tris, 200 mM Lithium chloride pH 8.0 and 20 % w/v PEG 6000 |
