3QUE

Human p38 MAP Kinase in Complex with Skepinone-L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2011-02-15
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 21 21 21
Unit cell lengths	65.408, 74.016, 77.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.700
R-factor	0.2295
Rwork	0.223
R-free	0.31090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.015
RMSD bond angle	1.634
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000		2.800
High resolution limit [Å]	2.700	16.000	2.700
Rmerge	0.082	0.016	0.496
Rmeas	0.090	0.019	0.543
Number of reflections	10793	67	1104
<I/σ(I)>	18.9	56.96	4.15
Completeness [%]	99.8	98.5	100
Redundancy	5.73		6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100mM MES, 20-30% PEG 4000, 50mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K