6HSX
Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.997, 71.726, 72.634 |
Unit cell angles | 90.00, 100.35, 90.00 |
Refinement procedure
Resolution | 43.510 - 1.560 |
R-factor | 0.1634 |
Rwork | 0.162 |
R-free | 0.18350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zgb |
RMSD bond length | 0.008 |
RMSD bond angle | 0.993 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.515 | 1.650 |
High resolution limit [Å] | 1.550 | 1.560 |
Rmeas | 0.047 | 0.580 |
Number of reflections | 49365 | 7727 |
<I/σ(I)> | 17.37 | 2.48 |
Completeness [%] | 97.5 | 95.2 |
Redundancy | 3.44 | 3.47 |
CC(1/2) | 0.990 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM Sodium dihydrogen phosphate pH 7.5, 350 mM NaCl, 27% PEG 8000 |