5VCX

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	56.480, 69.430, 86.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.814 - 2.700
Rwork	0.201
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcv
RMSD bond length	0.007
RMSD bond angle	1.162
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]	43.814	43.814	2.770
High resolution limit [Å]	2.700	12.080	2.700
Rmerge	0.047	0.016	0.328
Rmeas	0.052	0.018	0.361
Number of reflections	9718	125	712
<I/σ(I)>	27.81	73.5	4.84
Completeness [%]	99.2	91.9	99.9
Redundancy	5.655	4.728	5.767
CC(1/2)	0.999	1.000	0.938

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 SARACATINIB