5DA3

Crystal structure of PTK6 Kinase domain with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-06-04
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	C 1 2 1
Unit cell lengths	90.372, 48.403, 71.924
Unit cell angles	90.00, 105.14, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.1991
Rwork	0.197
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d7v
RMSD bond length	0.009
RMSD bond angle	1.274
Data scaling software	HKL-2000
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.067	0.054	0.396
Rmeas	0.073	0.058	0.466
Rpim	0.027	0.021	0.238
Total number of observations	207286
Number of reflections	33176
<I/σ(I)>	15.5
Completeness [%]	91.7	98.6	63.1
Redundancy	6.8	7.3	2.8
CC(1/2)		0.997	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.2 M tri-Lithium citrate, 20% (w/v) PEG 3350