6P5V

Structure of DCN1 bound to N-((4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-3-methylbenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00232
Spacegroup name	P 1 21 1
Unit cell lengths	35.310, 96.985, 60.072
Unit cell angles	90.00, 106.09, 90.00

Refinement procedure

Resolution	37.128 - 1.398
R-factor	0.1728
Rwork	0.171
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v86
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.032	0.020	0.580
Rmeas	0.038	0.024	0.682
Rpim	0.019	0.012	0.354
Total number of observations	259468
Number of reflections	72513	7432	6995
<I/σ(I)>	9.2
Completeness [%]	94.8	95.8	91.8
Redundancy	3.6	3.6	3.3
CC(1/2)		0.999	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	7% PEG3350, 0.2M NH4Br