7Z1F
Crystal structure of GSK3b in complex with CX-4945
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-16 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.885603 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 86.001, 86.001, 237.735 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.460 - 3.000 |
R-factor | 0.224 |
Rwork | 0.223 |
R-free | 0.24870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6gn1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.460 | 46.460 | 3.180 |
High resolution limit [Å] | 3.000 | 9.000 | 3.000 |
Rmerge | 0.201 | 0.119 | 1.434 |
Rmeas | 0.220 | 0.130 | 1.563 |
Rpim | 0.087 | 0.052 | 0.614 |
Total number of observations | 130705 | 4751 | 21416 |
Number of reflections | 21174 | 867 | 3368 |
<I/σ(I)> | 6 | 13.3 | 1.5 |
Completeness [%] | 99.9 | 97.8 | 99.9 |
Redundancy | 6.2 | 5.5 | 6.4 |
CC(1/2) | 0.986 | 0.985 | 0.604 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 10 mM Yttrium (III) chloride |