6BG5

Structure of 1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(1-propylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea bound to DCN1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	34.944, 96.763, 59.279
Unit cell angles	90.00, 105.61, 90.00

Refinement procedure

Resolution	49.172 - 1.100
R-factor	0.1469
Rwork	0.146
R-free	0.17230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lzm 3tdu
RMSD bond length	0.011
RMSD bond angle	1.372
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.140
High resolution limit [Å]	1.100	2.740	1.110
Rmerge	0.038	0.032	0.291
Rmeas	0.045	0.038	0.348
Rpim	0.024	0.020	0.189
Number of reflections	141508	9889	8923
<I/σ(I)>	8.3
Completeness [%]	94.9	98.2	89.6
Redundancy	3.4	3.5	3.2
CC(1/2)		0.994	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277	6% PEG3350, 0.2M NH4Br