8OUS

CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 1 21 1
Unit cell lengths	57.993, 40.003, 63.880
Unit cell angles	90.00, 108.54, 90.00

Refinement procedure

Resolution	60.560 - 2.200
R-factor	0.1832
Rwork	0.179
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.751
Data scaling software	Aimless (0.5.31)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.560	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.192	1.033
Rmeas	0.215	1.160
Rpim	0.095	0.521
Total number of observations	70519	6057
Number of reflections	14397	1234
<I/σ(I)>	5.9	1.7
Completeness [%]	100.0
Redundancy	4.9	4.9
CC(1/2)	0.990	0.644

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	291	20% PEG 3350, 0.2 M magnesium acetate, and 0.1 M HEPES/NaOH pH 7.5-7.9