6XON

DCN1 bound to inhibitor 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	33.444, 85.610, 125.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.510 - 2.800
R-factor	0.224
Rwork	0.221
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v83
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.081	0.055	0.703
Rmeas	0.089	0.061	0.761
Rpim	0.034	0.025	0.289
Total number of observations	70332
Number of reflections	10535	612	510
<I/σ(I)>	8.7
Completeness [%]	100.0	99.7	100
Redundancy	6.7	5.8	6.8
CC(1/2)		0.996	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	28-33% PEG 3350, 0.2 M ammonium formate