8RTN
Human thrombin in complex with a trivalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 82.188, 82.188, 271.964 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 68.860 - 2.510 |
| R-factor | 0.1708 |
| Rwork | 0.168 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.700 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.860 | 2.552 |
| High resolution limit [Å] | 2.509 | 2.509 |
| Rpim | 0.068 | 0.457 |
| Number of reflections | 12545 | 615 |
| <I/σ(I)> | 16.9 | 2.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.6 | 2.2 |
| CC(1/2) | 0.997 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M lithium citrate tribasic tetrahydrate 20% (w/v) PEG 3350 |
