5W97

Crystal Structure of CO-bound Cytochrome c Oxidase determined by Serial Femtosecond X-Ray Crystallography at Room Temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-06-16
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	P 21 21 21
Unit cell lengths	178.300, 189.000, 209.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.860 - 2.300
R-factor	0.2088
Rwork	0.208
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ag2
RMSD bond length	0.013
RMSD bond angle	1.837
Data reduction software	MOSFLM
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	311037	30856
<I/σ(I)>	2.29	0.57
Completeness [%]	99.9	99.9
Redundancy	211	36
CC(1/2)	0.907	0.156

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	277	PEG 4000, Potassium Phosphate, decylmaltoside