3PUP
Structure of Glycogen Synthase Kinase 3 beta (GSK3B) in complex with a ruthenium octasporine ligand (OS1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-02-26 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.873 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.320, 84.300, 178.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.330 - 2.990 |
R-factor | 0.2064 |
Rwork | 0.204 |
R-free | 0.24890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2jld |
RMSD bond length | 0.016 |
RMSD bond angle | 1.516 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.330 | 48.542 | 3.150 |
High resolution limit [Å] | 2.990 | 9.460 | 2.990 |
Rmerge | 0.186 | 0.061 | 0.772 |
Total number of observations | 3930 | 18068 | |
Number of reflections | 25273 | ||
<I/σ(I)> | 6.3 | 9.5 | 1 |
Completeness [%] | 97.3 | 94.3 | 97.7 |
Redundancy | 5 | 4.6 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 100 mM Tris pH 7.4 20 % PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |