8A9S

Crystal structure of Ca2+-discharged obelin in complex with coelenteramine-v

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 61
Unit cell lengths	77.281, 77.281, 182.224
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.460 - 2.100
R-factor	0.1606
Rwork	0.160
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1el4
RMSD bond length	0.003
RMSD bond angle	0.495
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.460	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.113	1.470
Number of reflections	35579	3561
<I/σ(I)>	10.07	1.92
Completeness [%]	99.2
Redundancy	3.4
CC(1/2)	0.995	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M sodium tribasic dihydrate