7VF8

Crystal Structure of HasAp with Co-5-octaethyloxaporphyrinium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 61
Unit cell lengths	153.840, 153.840, 37.751
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.450 - 1.350
R-factor	0.1292
Rwork	0.128
R-free	0.14360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xa4
RMSD bond length	0.007
RMSD bond angle	1.424
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0267)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.450	1.430
High resolution limit [Å]	1.350	4.030	1.350
Rmerge	0.122	0.051	1.677
Rmeas	0.125	0.052	1.720
Total number of observations	2228601
Number of reflections	111120	4440	17467
<I/σ(I)>	21.25	70.27	1.91
Completeness [%]	98.5	99.7	97
Redundancy	20.056	19.225	20.188
CC(1/2)	0.999	0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	1.0M potassium sodium tartrate, 100mM imidazole/hydrochloric acid (pH 8.0), 200mM sodium chloride