11VG
D189F thrombin inhibited with D-Phe-Pro-Gln-Chloromethylketone
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-07-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97934 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.150, 165.521, 50.475 |
| Unit cell angles | 90.00, 89.99, 90.00 |
Refinement procedure
| Resolution | 33.650 - 2.130 |
| R-factor | 0.2084 |
| Rwork | 0.206 |
| R-free | 0.26120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.022 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (2.0_5936) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.650 | 2.250 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Rmerge | 0.430 | 1.395 |
| Rmeas | 0.470 | 1.523 |
| Rpim | 0.186 | 0.604 |
| Total number of observations | 240634 | 33790 |
| Number of reflections | 40358 | 5855 |
| <I/σ(I)> | 3.2 | 1.5 |
| Completeness [%] | 98.3 | |
| Redundancy | 6 | 5.8 |
| CC(1/2) | 0.930 | 0.374 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1 M BIS-TRIS pH 6.5, 20% w/v Polyethylene glycol monomethyl ether 5,000 |
