6HK7
Crystal structure of GSK-3B in complex with pyrazine inhibitor C50
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-05-17 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 85.979, 103.727, 108.920 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.870 - 3.200 |
R-factor | 0.20436 |
Rwork | 0.200 |
R-free | 0.28552 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4acd |
RMSD bond length | 0.009 |
RMSD bond angle | 1.717 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.860 | 51.860 | 3.180 |
High resolution limit [Å] | 3.000 | 9.010 | 3.000 |
Rmerge | 0.281 | 0.103 | 1.061 |
Rmeas | 0.312 | 0.115 | 1.166 |
Rpim | 0.133 | 0.049 | 0.478 |
Total number of observations | 53759 | ||
Number of reflections | 10015 | 419 | 1585 |
<I/σ(I)> | 4.9 | ||
Completeness [%] | 99.5 | 98.6 | 98.8 |
Redundancy | 5.4 | 5.4 | 5.7 |
CC(1/2) | 0.973 | 0.985 | 0.750 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 0.2M potassium fluoride 22% PEG 3350 |