12CY
D189K thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU PhotonJet-R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-05-14 |
| Detector | RIGAKU HyPix-Arc 150 |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.191, 50.425, 153.766 |
| Unit cell angles | 90.00, 97.54, 90.00 |
Refinement procedure
| Resolution | 24.020 - 1.550 |
| R-factor | 0.2382 |
| Rwork | 0.237 |
| R-free | 0.25650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.900 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHASER |
| Refinement software | PHENIX (2.0_5936) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.210 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.119 | 0.704 |
| Number of reflections | 109638 | 11011 |
| <I/σ(I)> | 12.19 | |
| Completeness [%] | 99.6 | |
| Redundancy | 7.7 | |
| CC(1/2) | 0.998 | 0.667 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.2 M Sodium chloride, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 |
