3GCS

Human P38 MAP kinase in complex with Sorafenib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-06-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54170
Spacegroup name	P 21 21 21
Unit cell lengths	67.480, 69.850, 74.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.920 - 2.100
R-factor	0.204
Rwork	0.202
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.014
RMSD bond angle	1.558
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.084	0.279
Number of reflections	21058
<I/σ(I)>	19.25	5.42
Completeness [%]	99.1	97.2
Redundancy	4.28	4.22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	293	100 mM MES, 20-30% PEG 4000, 50 mM n-beta-octyl-glucoside, pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K