5MJT
Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
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 | 2016-08-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.492, 71.613, 72.129 |
Unit cell angles | 90.00, 99.73, 90.00 |
Refinement procedure
Resolution | 49.498 - 1.400 |
R-factor | 0.1491 |
Rwork | 0.148 |
R-free | 0.17220 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.247 |
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] | 49.498 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.480 | |
Number of reflections | 64401 | |
<I/σ(I)> | 16 | 2.8 |
Completeness [%] | 93.6 | 91.6 |
Redundancy | 4 | 3.9 |
CC(1/2) | 0.999 | 0.840 |
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 |