8RX8

The structure of CML18 in complex with 4 Ca2+ ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	74.340, 74.340, 131.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 2.850
R-factor	0.252
Rwork	0.250
R-free	0.28480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
Data reduction software	XDS (1.20_4459)
Data scaling software	Aimless (8.0)
Phasing software	PHENIX (1.20.1-4487)
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	3.073
High resolution limit [Å]	2.850	2.850
Number of reflections	75643	4623
<I/σ(I)>	15.1
Completeness [%]	93.6
Redundancy	13.2
CC(1/2)	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Sodium citrate pH 5.6, sodium chloride, polyethylene imine, 50% 1,4.dioxane