8UG1
Crystal structure of KHK-C and compound 13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9774 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 82.583, 86.793, 136.432 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.900 - 1.990 |
R-factor | 0.17412 |
Rwork | 0.173 |
R-free | 0.20477 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.896 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.900 | 2.090 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.045 | 0.581 |
Number of reflections | 68419 | 9857 |
<I/σ(I)> | 18.2 | |
Completeness [%] | 100.0 | |
Redundancy | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | Polyethylene glycol 8,000, Ammonium Sulfate, tri-Sodium citrate |