5XDX

Bovine heart cytochrome c oxidase in the reduced state with pH 7.3 at 1.99 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]	100
Detector technology	CCD
Collection date	2014-11-15
Detector	RAYONIX MX-225
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	183.044, 205.691, 177.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.990
R-factor	0.1832
Rwork	0.182
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v55
RMSD bond length	0.009
RMSD bond angle	1.259
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	2.000
High resolution limit [Å]	1.980	6.770	1.980
Rmerge	0.112	0.055	0.996
Rmeas	0.114	0.056
Rpim	0.025	0.012	0.423
Total number of observations	6511008
Number of reflections	457705	11993	11291
<I/σ(I)>	11.7
Completeness [%]	99.9	99.1	99.6
Redundancy	14.2	25	6.2
CC(1/2)		0.999	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.3	277	3% PEG 1500, 0.20% decal maltoside, 0.35% fluorinated octyl-maltoside, 25mM Tris-HCL(pH 7.3), 20mM sodium acetate