6BG3

Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate 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	35.169, 96.915, 59.388
Unit cell angles	90.00, 105.50, 90.00

Refinement procedure

Resolution	49.279 - 1.050
R-factor	0.1565
Rwork	0.155
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2lzm 3tdu
RMSD bond length	0.011
RMSD bond angle	1.402
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	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.032	0.029	0.537
Rmeas	0.039	0.034	0.653
Rpim	0.021	0.018	0.367
Total number of observations	571480
Number of reflections	176138	17852	17253
<I/σ(I)>	10.2
Completeness [%]	98.9	99.2	97.2
Redundancy	3.2	3.5	2.9
CC(1/2)		0.996	0.701

Crystallization Conditions

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