9WTC

Crystal structure of a selenate-soaked multiheme cytochrome c selenoprotein mutant (MccSep U325A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-18
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	83.390, 123.620, 116.640
Unit cell angles	90.00, 91.60, 90.00

Refinement procedure

Resolution	44.060 - 2.200
R-factor	0.1705
Rwork	0.168
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.060	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.072
Number of reflections	239402	23814
<I/σ(I)>	19.89
Completeness [%]	99.9
Redundancy	6.9
CC(1/2)	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M ammonium sulfate, 0.1M HEPES (pH 7.5), 10% PEG 4000