5NDC

Structure of ba3-type cytochrome c oxidase from Thermus thermophilus by serial femtosecond crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	293
Detector technology	CCD
Collection date	2016-02-07
Detector	MPCCD
Wavelength(s)	1.6314
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	36.400 - 2.300
R-factor	0.1635
Rwork	0.162
R-free	0.19749
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s8f
RMSD bond length	0.012
RMSD bond angle	1.612
Data reduction software	CrystFEL (0.6.1)
Data scaling software	CrystFEL (0.6.1)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.400	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	50602
<I/σ(I)>	3.74
Completeness [%]	100.0
Redundancy	14.7	14.7
CC(1/2)	0.956	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.3	293	100mM sodium cacodylate trihydrate pH 5.3, 37% PEG400, 1.4M NaCl Room temperature for 2-3 days