3FYK

Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-02
Detector	ADSC
Wavelength(s)	1.00
Spacegroup name	F 41 3 2
Unit cell lengths	254.598, 254.598, 254.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.500
R-factor	0.267
Rwork	0.265
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a06 1atp 1cdk 2phk
RMSD bond length	0.010
RMSD bond angle	1.397
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.620
High resolution limit [Å]	3.500	7.500	3.500
Rmerge	0.083	0.038	0.352
Number of reflections	8772
<I/σ(I)>	19.778
Completeness [%]	93.2	88.6	95.1
Redundancy	7.5	7.4	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	298	MK-2 protein at 5 mg/ml equilibrated against a well solution of 1.6 - 2.0 M Sodium malonate at pH 5.4, vapor diffusion, hanging drop, temperature 298K