3R1N

MK3 kinase bound to Compound 5b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	84.130, 75.790, 61.340
Unit cell angles	90.00, 108.01, 90.00

Refinement procedure

Resolution	39.110 - 2.090
R-factor	0.2165
Rwork	0.214
R-free	0.25760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	2.000
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.098	45.098	2.210
High resolution limit [Å]	2.090	6.620	2.090
Rmerge		0.023	0.515
Total number of observations		2281	9494
Number of reflections	21617
<I/σ(I)>	12	22.3	1.3
Completeness [%]	99.8	99.2	98.5
Redundancy	3.2	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.1 M citrate/Bis-tris propane, 12 % PEG3350, 10 mM DTT, 1 mM Compound 5b, pH 5.0, vapor diffusion, hanging drop, temperature 293K