5JZY
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)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 | 2015-10-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.920, 71.509, 72.295 |
Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
Resolution | 49.560 - 1.270 |
R-factor | 0.1214 |
Rwork | 0.120 |
R-free | 0.14230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.012 |
RMSD bond angle | 1.202 |
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] | 49.560 | 1.350 |
High resolution limit [Å] | 1.270 | 1.270 |
Number of reflections | 91827 | |
<I/σ(I)> | 20.18 | 2.4 |
Completeness [%] | 99.6 | 99.2 |
Redundancy | 3.3 | 3.2 |
CC(1/2) | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000 |