9GDF

Chloride bound structure of oxidized ba3-type cytochrome c oxidase confirmed by single-wavelength anomalous diffraction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.9997
Spacegroup name	C 1 2 1
Unit cell lengths	143.688, 98.340, 94.085
Unit cell angles	90.00, 127.58, 90.00

Refinement procedure

Resolution	74.540 - 2.280
R-factor	0.15527
Rwork	0.153
R-free	0.19652
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.704
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.540	2.360
High resolution limit [Å]	2.280	2.280
Number of reflections	44643	2943
<I/σ(I)>	18
Completeness [%]	94.4
Redundancy	9.2
CC(1/2)	0.998	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.3	298	1.4 M NaCl, 100 mM MES. 40-43 % (v/v) PEG 400