4Y5H

Pyridopyrimidinone Derivatives as Potent and Selective c-Jun N-Terminal Kinase (JNK) inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	53.708, 71.813, 107.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.036 - 2.055
R-factor	0.2385
Rwork	0.236
R-free	0.28520
RMSD bond length	0.007
RMSD bond angle	1.125
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	107.800
High resolution limit [Å]	2.050
Number of reflections	26485
<I/σ(I)>	18.5
Completeness [%]	99.3
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 3350, ammonium tartrate