5VD7

CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue

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	2016-08-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	50.190, 44.550, 64.640
Unit cell angles	90.00, 102.05, 90.00

Refinement procedure

Resolution	32.988 - 2.080
Rwork	0.207
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.005
RMSD bond angle	0.875
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]	32.988	32.988	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.045	0.029	0.306
Rmeas	0.053	0.035	0.358
Number of reflections	16808	196	1219
<I/σ(I)>	17.79	39.07	4.15
Completeness [%]	98.6	92.9	97.1
Redundancy	3.716	3.224	3.673
CC(1/2)	0.999	0.998	0.930

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 RAC-IV-098