5VCV

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-09
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	56.130, 68.630, 75.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.560 - 1.920
R-factor	0.1574
Rwork	0.155
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p1a
RMSD bond length	0.012
RMSD bond angle	1.287
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]	19.560	19.560	1.970
High resolution limit [Å]	1.920	8.590	1.920
Rmerge	0.053	0.021	0.296
Rmeas	0.058	0.024	0.341
Number of reflections	22471	275	1609
<I/σ(I)>	27.99	81.84	5.11
Completeness [%]	98.2	89.3	96.8
Redundancy	6.7	5.847	4.136
CC(1/2)	0.999	0.999	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	6.9 MG/ML MYT1, 25 mM HEPES, 100 MM SODIUM CHLORIDE, 0.5 mM DTT, 0.1 M CALCIUM CHLORIDE, 0.05 M TRIS pH 8.5, 10 % PEG 4000, 1 mM Dasatinib