4EH4

Human p38 MAP kinase in complex with NP-F3 and RL87

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	2011-06-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	65.130, 74.310, 77.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.500
R-factor	0.2337
Rwork	0.227
R-free	0.31740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.014
RMSD bond angle	1.531
Data scaling software	XSCALE
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.000		2.300
High resolution limit [Å]	2.200	10.000	2.200
Rmerge	0.033	0.024	0.165
Number of reflections	20045	252	2461
<I/σ(I)>	30.4	50.2	9.84
Completeness [%]	99.8	98.1	100
Redundancy	6.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM MES, pH 6.5, 19-24% PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 293K