5VC6

crystal structure of human WEE1 kinase domain in complex with PHA-848125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2016-11-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	50.430, 44.920, 64.800
Unit cell angles	90.00, 102.91, 90.00

Refinement procedure

Resolution	63.163 - 2.000
Rwork	0.220
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.007
RMSD bond angle	1.014
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]	63.163	63.163	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.045	0.022	0.265
Rmeas	0.053	0.026	0.309
Number of reflections	18665	203	1378
<I/σ(I)>	20.2	48.36	5.62
Completeness [%]	96.3	84.2	95.3
Redundancy	3.716	3.31	3.747
CC(1/2)	0.999	0.999	0.906

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 PHA-848125