4J1R

Crystal Structure of GSK3b in complex with inhibitor 15R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	67.516, 67.441, 116.422
Unit cell angles	90.13, 90.08, 81.11

Refinement procedure

Resolution	46.963 - 2.702
R-factor	0.1745
Rwork	0.173
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gng
RMSD bond length	0.014
RMSD bond angle	1.360
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.097	0.032	0.868
Number of reflections	54028
<I/σ(I)>	7.3
Completeness [%]	98.0	99.4	96.9
Redundancy	2.1	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.2	290	20% PEG-3350, 0.2M dipotassium phosphate, pH 9.2, VAPOR DIFFUSION, SITTING DROP, temperature 290.0K