6YHG
Thrombin in complex with D-Phe-Pro-m-methoxybenzylamide derivative (16a)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-05-09 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.91841 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.250, 71.251, 72.742 |
Unit cell angles | 90.00, 100.61, 90.00 |
Refinement procedure
Resolution | 35.626 - 1.330 |
R-factor | 0.1244 |
Rwork | 0.123 |
R-free | 0.14510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zgb |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.530 | 1.410 |
High resolution limit [Å] | 1.330 | 1.330 |
Number of reflections | 80712 | 12906 |
<I/σ(I)> | 18.9 | 3.23 |
Completeness [%] | 99.7 | 99 |
Redundancy | 3.8 | 3.7 |
CC(1/2) | 1.000 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20mM sodium dihydrogen phosphate ph 7.5 350mM NaCl 27% PEG 8000 |