8OMJ
hKHK-C in complex with compound 28
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-11 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 82.433, 83.379, 137.361 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.900 - 1.978 |
R-factor | 0.2108 |
Rwork | 0.209 |
R-free | 0.25190 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.930 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | BALBES |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.276 | 2.221 |
High resolution limit [Å] | 1.978 | 1.978 |
Rmerge | 0.144 | 1.062 |
Rpim | 0.060 | |
Number of reflections | 34330 | 1716 |
<I/σ(I)> | 6.7 | 1.6 |
Completeness [%] | 93.5 | 8.9 |
Redundancy | 6.6 | |
CC(1/2) | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 277 | 13% PEG 8000, 0.2 M ammonium sulfate, 0.1 M tri-sodium citrate pH 4.2 |