5MM6
Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
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 | 2016-07-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.979 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.344, 71.649, 72.538 |
Unit cell angles | 90.00, 100.48, 90.00 |
Refinement procedure
Resolution | 43.577 - 1.290 |
R-factor | 0.1244 |
Rwork | 0.123 |
R-free | 0.14210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.067 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.577 | 1.370 |
High resolution limit [Å] | 1.290 | 1.290 |
Number of reflections | 85703 | |
<I/σ(I)> | 16.34 | 2.36 |
Completeness [%] | 96.3 | 93.1 |
Redundancy | 3.4 | 3.4 |
CC(1/2) | 0.999 | 0.780 |
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 |