5VC4

Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	50.670, 44.250, 64.800
Unit cell angles	90.00, 101.73, 90.00

Refinement procedure

Resolution	33.023 - 2.100
R-factor	0.1975
Rwork	0.193
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.002
RMSD bond angle	0.642
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.023	33.023	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.048	0.022	0.343
Rmeas	0.057	0.027	0.418
Number of reflections	16101	186	1172
<I/σ(I)>	14.37	35.63	3.24
Completeness [%]	96.7	88.2	98.6
Redundancy	2.999	2.796	2.956
CC(1/2)	0.998	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	291	5.0 MG/ML WEE1, 25 mM Na/K phosphate, 1 mM DTT, 0.05 M ammonium sulfate, 0.05 M Bis-tris (pH 5.5), 7.5 % PEG 3350, 1 mM Bosutinib-isomer