3U8W

Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Triazolopyridazinone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-16
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.143, 85.789, 120.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.320 - 2.150
R-factor	0.23528
Rwork	0.234
R-free	0.25453
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.047
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (9.2.10)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.230
High resolution limit [Å]	2.150	2.150
Number of reflections	26205
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	25% PEG3350, 0.2M Magnesium Chloride, 0.1M BIS-TRIS, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K