5VCY

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB

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	2016-10-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	46.630, 55.000, 113.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.048 - 1.560
Rwork	0.140
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcv
RMSD bond length	0.007
RMSD bond angle	1.179
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]	36.048	36.048	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.048	0.029	0.358
Rmeas	0.059	0.036	0.444
Number of reflections	41721	461	3073
<I/σ(I)>	13.94	33.09	2.86
Completeness [%]	98.3	83.1	98.9
Redundancy	2.833	2.813	2.824
CC(1/2)	0.998	0.996	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	14 MG/ML MYT1, 50 mM HEPES PH 7.5, 0.5 mM DTT, 0.05 M POTASSIUM CHLORIDE, 17.5 (V/V) % pentaerythritol propoxylate (5/4 PO/OH), 1.5 mM BOSUTINIB