3I60

Crystal structure of ERK2 bound to (S)-4-(2-(2-chlorophenylamino)-5-methylpyrimidin-4-yl)-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-11-15
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	44.061, 70.251, 119.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.000 - 2.500
R-factor	0.211
Rwork	0.207
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	in-house unpublished structure
RMSD bond length	0.008
RMSD bond angle	1.053
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.000	55.000	2.570
High resolution limit [Å]	2.500	5.720	2.500
Rmerge	0.056	0.024	0.329
Number of reflections	12882
<I/σ(I)>	19.3
Completeness [%]	95.5	98	92

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	Protein: 14 mg/ml, 20 mM Tris-HCl pH 7.0, 5 mM DTT, 200 mM NaCl. Precipitant: 100 mM HEPES pH 7.2, 28-30% PEG MME 2000, 200 mM Ammonium sulfate, 20 mM 2-Mercaptoethanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K