36CV

Crystal structure of cyanate bound bovine cytochrome c oxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	178.292, 182.820, 208.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.997 - 2.100
Rwork	0.194
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.733
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.997	2.154
High resolution limit [Å]	2.100	2.100
Number of reflections	393869	25627
<I/σ(I)>	10.7	1
Completeness [%]	100.0	99.9
Redundancy	6.8
CC(1/2)	0.998	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277	PEG 4000, Potassium Phosphate, Decylmaltoside