4WHZ

Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies on Aminopyrazole Derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	53.920, 70.930, 107.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.240 - 1.790
R-factor	0.1949
Rwork	0.193
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall
Low resolution limit [Å]	59.240
High resolution limit [Å]	1.790
Number of reflections	39652
<I/σ(I)>	17.1
Completeness [%]	99.5
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M ammonium tartrate pH 7.0, 20 % PEG 3350