4DLJ

Human p38 MAP kinase in complex with RL163

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-07-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.541700
Spacegroup name	P 21 21 21
Unit cell lengths	65.980, 74.510, 78.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.160 - 2.600
R-factor	0.2164
Rwork	0.209
R-free	0.31390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.016
RMSD bond angle	1.551
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		2.700
High resolution limit [Å]	2.600	16.000	2.600
Rmerge	0.076	0.027	0.359
Number of reflections	12359	63	1308
<I/σ(I)>	16.96	36.98	4.26
Completeness [%]	99.8	88.7	99.7
Redundancy	4.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100 mM MES, 20-30% PEG4000, 50 mM n-BOG, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K