6P5W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	34.710, 95.567, 58.989
Unit cell angles	90.00, 106.03, 90.00

Refinement procedure

Resolution	33.011 - 1.690
R-factor	0.1779
Rwork	0.176
R-free	0.22170
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	1.750
High resolution limit [Å]	1.690	3.640	1.690
Rmerge	0.083	0.084	0.184
Rmeas	0.101	0.102	0.228
Rpim	0.057	0.057	0.133
Total number of observations	123063
Number of reflections	40350	4143	3882
<I/σ(I)>	28.1
Completeness [%]	97.7	98.5	94.8
Redundancy	3	3.1	2.5
CC(1/2)		0.961	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	6% PEG3350, 0.2M NH4Br