6QVM

Undecaheme cytochrome from S-layer of Carboxydothermus ferrireducens

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.90000, 1.73950
Spacegroup name	C 2 2 21
Unit cell lengths	77.679, 193.980, 170.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.433 - 2.500
R-factor	0.1792
Rwork	0.178
R-free	0.21040
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge		0.886
Rmeas		0.923
Rpim		0.256
Number of reflections	45039	4370
<I/σ(I)>	13.2	3.4
Completeness [%]	99.8	100
Redundancy	12	12.7
CC(1/2)	0.998	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	8 % PEG 8000, 0.1 M Tris-HCl pH 8.5