3K3I

p38alpha bound to novel DGF-out compound PF-00215955

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	66.031, 74.878, 77.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.800 - 1.700
R-factor	0.196
Rwork	0.194
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gfs
RMSD bond length	0.013
RMSD bond angle	1.405
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.800	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	41644
Completeness [%]		72.7
Redundancy		2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				The compound 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine is required to obtain the crystal form.
1				The compound 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine is required to obtain the crystal form.