5VCZ

CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer

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	46.630, 54.970, 113.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.032 - 1.500
Rwork	0.148
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vcv
RMSD bond length	0.016
RMSD bond angle	1.611
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]	36.032	36.032	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.047	0.033	0.310
Rmeas	0.053	0.038	0.349
Number of reflections	46601	598	3268
<I/σ(I)>	21.27	37.67	5.72
Completeness [%]	98.0	97.1	95
Redundancy	5.25	4.398	4.879
CC(1/2)	0.999	0.998	0.915

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 osutinib isomer