8AJZ

Serial femtosecond crystallography structure of CO bound ba3- type cytochrome c oxidase at 2 milliseconds after irradiation by a 532 nm laser

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	298
Detector technology	CCD
Collection date	2018-02-21
Detector	MPCCD
Wavelength(s)	1.66
Spacegroup name	C 1 2 1
Unit cell lengths	145.850, 100.320, 96.620
Unit cell angles	90.00, 126.76, 90.00

Refinement procedure

Resolution	38.700 - 2.000
Rwork	0.190
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ndc
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.400	2.071
High resolution limit [Å]	2.000	2.000
Number of reflections	75202	7465
<I/σ(I)>	3.97	1.43
Completeness [%]	100.0
Redundancy	94.5
CC(1/2)	0.910	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.3	298	100 mM 2-Morpholinoethanesulfonic acid, 34-38 % PEG 400 (v/v), 1.4 M NaCl, pH 5.3