8UG3
Crystal structure of KHK-C and compound 23
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 | 82.214, 85.796, 135.911 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.380 - 2.020 |
R-factor | 0.18099 |
Rwork | 0.179 |
R-free | 0.21573 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 2.095 |
Data reduction software | XDS |
Data scaling software | SCALA |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.380 | 2.130 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.046 | 0.456 |
Number of reflections | 63482 | 9158 |
<I/σ(I)> | 16.9 | |
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 |