3S4Q

P38 alpha kinase complexed with a pyrazolo-triazine based inhibitor

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
Collection date	2002-04-17
Detector	MAR CCD 165 mm
Spacegroup name	P 21 21 21
Unit cell lengths	67.340, 71.500, 73.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.020 - 2.270
R-factor	0.2604
Rwork	0.257
R-free	0.32680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.9.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.500	2.390
High resolution limit [Å]	2.270	2.270
Rmerge	0.079	0.359
Number of reflections	16132
<I/σ(I)>	12.2	3.5
Completeness [%]	96.2	99.1
Redundancy	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				1-6% (W/V) PEG-4K 50 MM MES, PH 6.0, 5 MM MAGNESIUM SULFATE