2OJJ

Crystal structure of ERK2 in complex with (S)-N-(1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-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	2000-11-30
Detector	RIGAKU
Spacegroup name	P 1 21 1
Unit cell lengths	48.612, 69.488, 60.053
Unit cell angles	90.00, 109.86, 90.00

Refinement procedure

Resolution	19.960 - 2.400
R-factor	0.215
Rwork	0.212
R-free	0.26800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.000	55.000	2.470
High resolution limit [Å]	2.400	5.490	2.400
Rmerge	0.062	0.050	0.234
Number of reflections	13923
<I/σ(I)>	15.5
Completeness [%]	93.1	97.1	72.8
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	protein: 14 mg/ml, 20 mM Tris, 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-ME, VAPOR DIFFUSION, HANGING DROP, temperature 298K