5YVB

Structure of CaMKK2 in complex with CKI-011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	66.777, 77.547, 84.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.773 - 2.020
R-factor	0.1718
Rwork	0.170
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zv2
RMSD bond length	0.007
RMSD bond angle	0.837
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	2.020	2.020
Rmeas	0.104	1.199
Rpim	0.038	0.440
Number of reflections	29365	1422
<I/σ(I)>	19.8	2
Completeness [%]	100.0	100
Redundancy	7.3	7.4
CC(1/2)		0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M sodium cocodylate pH 6.5, 0.2M ammonium acetate, 32% PEG 8000