7BTT

A X-ray cocrystal structure of XMU-MP-5 bound to the ALK kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97775
Spacegroup name	P 21 21 21
Unit cell lengths	51.525, 57.441, 105.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.290 - 1.860
R-factor	0.1879
Rwork	0.187
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l9p
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.860	1.860
Number of reflections	26903	1760
<I/σ(I)>	10.8
Completeness [%]	99.4
Redundancy	4.1
CC(1/2)	0.981	0.693

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.2 M Sodium chloride, 25% w/v Polyethylene glycol 3,350, 0.1 M Tris pH 8.5