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 |
