6TKJ
Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 7keV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-09-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.771 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 114.977, 114.977, 62.512 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.560 - 2.810 |
R-factor | 0.174 |
Rwork | 0.170 |
R-free | 0.24410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u69 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.339 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 81.300 | 2.960 |
High resolution limit [Å] | 2.810 | 2.810 |
Rmerge | 0.093 | 1.138 |
Number of reflections | 10690 | 1479 |
<I/σ(I)> | 28.1 | 3.7 |
Completeness [%] | 99.5 | 96.8 |
Redundancy | 24.3 | 23.4 |
CC(1/2) | 0.995 | 0.905 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05 M sodium cacodylate pH 6.5, 0.01 M magnesium sulfate, 2 M ammonium sulfate |