3HLL

Crystal Structure of Human p38alpha complexed with PH-797804

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	110
Detector technology	CCD
Collection date	2002-08-14
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	65.114, 74.645, 77.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.240 - 1.950
R-factor	0.21909
Rwork	0.217
R-free	0.25420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.053	0.502
Number of reflections	27860
<I/σ(I)>	38.7	2.9
Completeness [%]	100.0	99.2
Redundancy	6.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	298	20-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K