6GWE
Crystal structure of Thrombin bound to P2 macrocycle
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-07-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0725 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.943, 80.914, 159.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 79.720 - 2.300 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u69 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 79.720 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.100 | 0.650 |
Number of reflections | 61933 | 3269 |
<I/σ(I)> | 9 | 2 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% ethylene glycol 100 mM MES pH 6.2 15% w/v PEG 3350 |