3S3I

p38 kinase crystal structure in complex with small molecule inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-11-10
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 21 21 21
Unit cell lengths	45.280, 84.960, 123.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.566 - 1.800
R-factor	0.2328
Rwork	0.229
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ove
RMSD bond length	0.021
RMSD bond angle	2.041
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.566	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.102	0.610
Number of reflections	41810
Completeness [%]	92.9	89.2
Redundancy	4.34	3.42

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	22% PEG3350, 0.2 M sodium chloride, 0.1 M Bis-Tris, pH 6.5, 1 mM THP, VAPOR DIFFUSION, HANGING DROP, temperature 298K