3UVP

Human p38 MAP Kinase in Complex with a Benzamide Substituted Benzosuberone

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	2011-03-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.978600
Spacegroup name	P 21 21 21
Unit cell lengths	64.000, 68.800, 74.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.630 - 2.400
R-factor	0.2197
Rwork	0.215
R-free	0.29740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.014
RMSD bond angle	1.488
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.630	48.630	2.500
High resolution limit [Å]	2.400	16.000	2.400
Rmerge	0.075	0.032	0.438
Rmeas		0.037	0.495
Number of reflections	13405	60	1500
<I/σ(I)>	15.43	40.24	3.95
Completeness [%]	99.8	98.4	99.6
Redundancy	5.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	100mM MES, 25% PEG 4000, 50mM n-BOG, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K