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