2OK1

Crystal structure of JNK3 bound to N-benzyl-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	2000-03-21
Detector	RIGAKU
Spacegroup name	P 21 21 21
Unit cell lengths	52.255, 70.334, 107.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 2.400
R-factor	0.246
Rwork	0.241
R-free	0.29400
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.000	55.000	2.370
High resolution limit [Å]	2.300	5.260	2.300
Rmerge	0.078	0.046	0.252
Number of reflections	17043
<I/σ(I)>	10.1
Completeness [%]	92.8	93.8	72.3
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	18-20% (v/v) polyethylene glycol monomethyl ether (average Mr =550), 10% (v/v) ethylene glycol, 20mM BME, 100mM HEPES, pH7.5), VAPOR DIFFUSION, HANGING DROP, temperature 298K