7PHX
Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97926 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.700, 80.788, 85.891 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.950 - 1.800 |
R-factor | 0.1848 |
Rwork | 0.183 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6tkg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.005 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.950 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.039 | 0.536 |
Rpim | 0.023 | 0.340 |
Number of reflections | 27532 | 1617 |
<I/σ(I)> | 14.8 | 1.9 |
Completeness [%] | 96.0 | 97 |
Redundancy | 3.3 | 3.2 |
CC(1/2) | 0.999 | 0.834 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 0.2 M ammonium acetate, 25% (w/v) PEG 3350 |