6HK4
Crystal structure of GSK-3B in complex with pyrazine inhibitor C22
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 | 2018-03-20 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 63.190, 67.205, 67.321 |
Unit cell angles | 100.50, 103.70, 90.67 |
Refinement procedure
Resolution | 43.667 - 2.500 |
R-factor | 0.2118 |
Rwork | 0.210 |
R-free | 0.24920 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.250 | 46.250 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.108 | 0.030 | 1.536 |
Rmeas | 0.148 | 0.041 | 2.097 |
Rpim | 0.100 | 0.027 | 1.419 |
Total number of observations | 99836 | 1622 | 6690 |
Number of reflections | 50974 | 763 | 3771 |
<I/σ(I)> | 5.3 | 22 | 0.5 |
Completeness [%] | 95.2 | 98.6 | 81.1 |
Redundancy | 2 | 2.1 | 1.8 |
CC(1/2) | 0.991 | 0.997 | 0.268 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2M potassium fluoride 22% PEG 3350 |