5VD0

CRYSTAL STRUCTURE OF HUMAN MYT1 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 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	46.780, 53.870, 113.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.676 - 2.130
Rwork	0.195
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.839
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]	48.676	48.676	2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.059	0.020	0.358
Rmeas	0.068	0.024	0.412
Number of reflections	16578	214	1193
<I/σ(I)>	17.22	46.7	4.12
Completeness [%]	99.3	94.3	99.4
Redundancy	4.036	3.421	4.061
CC(1/2)	0.999	0.999	0.933

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 MK1775