5VC3

CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2016-06-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.520, 45.230, 60.440
Unit cell angles	90.00, 102.43, 90.00

Refinement procedure

Resolution	59.024 - 1.970
Rwork	0.212
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.006
RMSD bond angle	0.948
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]	59.024	59.024	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.058	0.025	0.353
Rmeas	0.068	0.031	0.415
Number of reflections	20512	223	1502
<I/σ(I)>	12.46	26.18	3.76
Completeness [%]	96.6	86.4	94.8
Redundancy	3.635	3.408	3.567
CC(1/2)	0.998	0.997	0.860

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