5LCE
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-11 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1.000000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 69.873, 71.200, 72.636 |
Unit cell angles | 90.00, 100.44, 90.00 |
Refinement procedure
Resolution | 43.390 - 1.390 |
R-factor | 0.1414 |
Rwork | 0.140 |
R-free | 0.16780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1h8d |
RMSD bond length | 0.005 |
RMSD bond angle | 0.843 |
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] | 43.390 | 1.440 |
High resolution limit [Å] | 1.360 | 1.360 |
Rmerge | 0.499 | |
Number of reflections | 73448 | |
<I/σ(I)> | 12.9 | 1.6 |
Completeness [%] | 97.9 | 92.2 |
Redundancy | 2.8 | 2.2 |
CC(1/2) | 0.999 |
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 |