5V5Y

CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775

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	2015-12-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	50.080, 63.100, 82.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.515 - 1.900
R-factor	0.1728
Rwork	0.171
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x8b
RMSD bond length	0.006
RMSD bond angle	0.977
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]	34.515	34.515	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.051	0.024	0.361
Rmeas	0.056	0.027	0.397
Number of reflections	21197	272	1544
<I/σ(I)>	22.23	52.56	4.83
Completeness [%]	99.8	96.5	100
Redundancy	5.642	4.735	5.711
CC(1/2)	0.999	0.999	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	291	9.0 MG/ML WEE1, 25 mM Na/K phosphate, 1 mM DTT, 0.1 M ammonium sulfate, 0.05 M Bis-tris (pH 5.5), 12.5 % PEG 3350, 1 mM MK1775