5VD1

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125

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	46.550, 55.390, 113.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.008 - 1.700
Rwork	0.146
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcv
RMSD bond length	0.012
RMSD bond angle	1.405
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]	34.008	34.008	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.067	0.051	0.307
Rmeas	0.075	0.058	0.347
Number of reflections	32890	412	2369
<I/σ(I)>	14.02	23.6	4.28
Completeness [%]	98.7	93.6	97.7
Redundancy	4.48	3.862	4.56
CC(1/2)	0.997	0.996	0.910

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 PHA-848125