6YVI
EED in complex with a cyano-benzofuran
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.888, 86.528, 97.186 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 64.360 - 2.260 |
R-factor | 0.185 |
Rwork | 0.182 |
R-free | 0.24100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6sfb |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | AMoRE |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.360 | 2.500 |
High resolution limit [Å] | 2.260 | 2.260 |
Number of reflections | 23221 | 1161 |
<I/σ(I)> | 7.7 | 1.4 |
Completeness [%] | 92.3 | |
Redundancy | 6.4 | |
CC(1/2) | 0.990 | 0.500 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.15M CaCl2, 18% PEG 3350, 0.1M PCPT pH 8.3 |