8BJU

HUMAN WEE1 KINASE IN COMPLEX WITH INHIBITOR 1-[6-(1-Hydroxy-1-methyl-ethyl)-pyridin-2-yl]-2-(2-methoxy-phenyl)-6-[4-(4-methyl-piperazin-1-yl)-phenylamino]-1,2-dihydro-pyrazolo[3,4-d]pyrimidin-3-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99989
Spacegroup name	P 21 21 21
Unit cell lengths	46.622, 50.577, 117.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.250 - 1.530
R-factor	0.2227
Rwork	0.221
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2io6
RMSD bond length	0.011
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.570	1.616
High resolution limit [Å]	1.530	1.530
Rmeas	0.063
Rpim	0.022	0.460
Number of reflections	36028	1801
<I/σ(I)>	17.7	1.4
Completeness [%]	84.1
Redundancy	8.1	7.6
CC(1/2)	0.999	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.75	277	6.0 % w/v PEG6000, 0.10M MES pH 4.75