5XDQ

Bovine heart cytochrome c oxidase in the fully oxidized state with pH 7.3 at 1.77 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	50
Detector technology	CCD
Collection date	2014-07-09
Detector	RAYONIX MX-225
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	183.307, 205.904, 177.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	134.453 - 1.770
R-factor	0.1652
Rwork	0.164
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v54
RMSD bond length	0.011
RMSD bond angle	1.203
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	1.790
High resolution limit [Å]	1.770	6.050	1.770
Rmerge	0.086	0.057
Total number of observations	5739764
Number of reflections	643861
<I/σ(I)>	13
Completeness [%]	99.9	97.9	100
Redundancy	8.9	9.4	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.3	277	3% polythylene glycol (PEG), 0.35% decal maltose, 0.70% fluorinated octyl-maltoside, 33mM sodium acetate, 25mM Tris-HCL (pH 7.3)