3I5Z

Crystal structure of ERK2 bound to (S)-N-(2-hydroxy-1-phenylethyl)-4-(5-methyl-2-(phenylamino)pyrimidin-4-yl)-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	2001-06-07
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	43.948, 70.751, 118.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.740 - 2.200
R-factor	0.217
Rwork	0.214
R-free	0.25800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	in-house unpublished structure
RMSD bond length	0.009
RMSD bond angle	1.156
Data reduction software	DENZO
Data scaling software	d*TREK
Phasing software	REFMAC (5.5.0072)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.000	91.000	2.260
High resolution limit [Å]	2.200	5.040	2.200
Rmerge	0.073	0.044	0.301
Number of reflections	18555
<I/σ(I)>	12.3
Completeness [%]	95.2	98.8	75.4

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