5VD3

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (de-phosphorylated) IN COMPLEX WITH SARACATINIB

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	2016-02-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	47.040, 54.060, 114.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.108 - 1.800
R-factor	0.1667
Rwork	0.166
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcv
RMSD bond length	0.003
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.108	31.108	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.050	0.027	0.321
Rmeas	0.058	0.032	0.376
Number of reflections	27545	346	1996
<I/σ(I)>	17.23	39.89	4.41
Completeness [%]	99.4	93.3	99.8
Redundancy	3.605	3.168	3.632
CC(1/2)	0.999	0.999	0.946

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 SARACATINIB