7EG3

Crystal structure of the apoAequorin complex with (S)-HM-daCTZ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-22
Detector	RAYONIX MX225-HS
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	90.800, 98.020, 121.420
Unit cell angles	77.63, 73.23, 75.22

Refinement procedure

Resolution	45.880 - 2.090
R-factor	0.2179
Rwork	0.218
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ej3
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.880	45.880	2.220
High resolution limit [Å]	2.090	6.230	2.090
Rmerge	0.081	0.044	0.437
Rmeas	0.094	0.051	0.507
Total number of observations	857325
Number of reflections	219672	8452	34080
<I/σ(I)>	11.64	24.94	3.28
Completeness [%]	97.4	98.4	93.5
Redundancy	3.903	3.875	3.817
CC(1/2)	0.996	0.996	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.9 M (NH4)2SO4, 0.2 M K2HPO4