8OUR

CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	57.143, 39.241, 59.745
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	35.000 - 1.950
R-factor	0.19882
Rwork	0.196
R-free	0.25461
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.885
Data scaling software	Aimless (0.2.8)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.480	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.170	0.902
Rmeas	0.203	1.073
Rpim	0.110	0.576
Total number of observations	63057	4399
Number of reflections	18960	1318
<I/σ(I)>	4.5	1.8
Completeness [%]	99.8
Redundancy	3.3	3.3
CC(1/2)	0.978	0.596

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