9VHU

Crystal structure of inactive calcium-dependent protein kinase 3 (CPK3) from Arabidopsis thaliana

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	77.307, 225.091, 77.446
Unit cell angles	90.00, 95.88, 90.00

Refinement procedure

Resolution	40.200 - 3.050
Rwork	0.213
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.485
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.160
High resolution limit [Å]	3.050	3.050
Rmerge	0.125	1.025
Number of reflections	50680	5069
<I/σ(I)>	13.99	1.72
Completeness [%]	100.0
Redundancy	5.7
CC(1/2)	0.994	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% PEG500MME, 10% PEG20000, 0.1 M Buffer System2 pH7.5 (directly mixed by HEPES-Na and MOPS), 0.02 M sodium formate, 0.02 M NH4Ac, 0.02 M sodium citrate, 0.02 M sodium/potassium tartrate, 0.02 M sodium oxamate