2P33

Synthesis and SAR of Aminopyrimidines as Novel c-Jun N-Terminal Kinase (JNK) Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-07-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.820, 71.520, 107.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.400
Rwork	0.253
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.068	0.325
Number of reflections	15340
<I/σ(I)>	23.2	3.5
Completeness [%]	95.3	89.8
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1