3RIN

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	2006-08-18
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 21 21 21
Unit cell lengths	45.110, 86.620, 123.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 2.200
R-factor	0.2649
Rwork	0.261
R-free	0.30820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ove
RMSD bond length	0.020
RMSD bond angle	1.910
Data reduction software	CrystalClear (1.3 sp5)
Data scaling software	CrystalClear (1.3 sp5)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.790	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.410
Number of reflections	20902
Completeness [%]	93.3	96.1
Redundancy	2.97	3.03

Crystallization Conditions

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