5VD4

CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2016-06-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.310, 43.780, 64.860
Unit cell angles	90.00, 103.04, 90.00

Refinement procedure

Resolution	63.187 - 2.020
Rwork	0.203
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v5y
RMSD bond length	0.007
RMSD bond angle	0.928
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]	63.187	63.187	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.065	0.032	0.300
Rmeas	0.076	0.038	0.354
Number of reflections	18106	216	1311
<I/σ(I)>	12.23	22.57	4.86
Completeness [%]	99.0	93.1	99.6
Redundancy	3.554	3.264	3.532
CC(1/2)	0.997	0.998	0.862

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-016