3A2C

Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32B2
Synchrotron site	SPring-8
Beamline	BL32B2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-02-03
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	139.157, 180.956, 216.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.900
Rwork	0.288
R-free	0.33500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ny3
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNX (2005)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.900
Rmerge	0.091
Number of reflections	121109
<I/σ(I)>	24.7
Completeness [%]	99.8
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K