5MQT

Crystal structure of dCK mutant C3S in complex with imatinib and UDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.919762
Spacegroup name	P 43 21 2
Unit cell lengths	93.300, 93.300, 342.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.530 - 3.200
R-factor	0.19
Rwork	0.186
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mql
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	3.314
High resolution limit [Å]	3.200	3.200
Rmeas	0.155	1.175
Number of reflections	25986
<I/σ(I)>	14.08	1.6
Completeness [%]	100.0	100
Redundancy	8.8	8.8
CC(1/2)	0.997	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	100 mM sodium acetate pH 6, 13% PEG 4000 (w/v), and 6% isopropanol. 18h soaking with 10 mM imatinib