3KGA

Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99990
Spacegroup name	P 63 2 2
Unit cell lengths	103.120, 103.120, 165.415
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.300 - 2.550
R-factor	0.18274
Rwork	0.180
R-free	0.23459
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.3.0040)
Refinement software	REFMAC (5.3.0040)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.108	0.526
Number of reflections	17605
<I/σ(I)>	17.1	3.9
Completeness [%]	99.8	99.9
Redundancy	7.7	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	298	0.1M BICINE, 1.3M SODIUM MALONATE, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K