7KWA

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

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	PIXEL
Collection date	2020-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	35.233, 97.057, 59.837
Unit cell angles	90.00, 106.11, 90.00

Refinement procedure

Resolution	37.082 - 1.572
R-factor	0.1714
Rwork	0.170
R-free	0.20950
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	1.630
High resolution limit [Å]	1.570	3.380	1.570
Rmerge	0.050	0.029	0.349
Rmeas	0.059	0.035	0.414
Rpim	0.031	0.019	0.219
Total number of observations	170711
Number of reflections	49253	4915	4515
<I/σ(I)>	9
Completeness [%]	91.7	89.9	84.7
Redundancy	3.5	3.3	3.2
CC(1/2)		0.998	0.915

Crystallization Conditions

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