5B3S

Bovine heart cytochrome c oxidase in the carbon monoxide-bound mixed-valence state at 1.68 angstrom resolution (50 K)

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	2013-06-05
Detector	RAYONIX MX300HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	181.491, 203.303, 177.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.624 - 1.680
R-factor	0.1538
Rwork	0.153
R-free	0.17710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b1a
RMSD bond length	0.015
RMSD bond angle	1.722
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.8.0048)
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	1.690
High resolution limit [Å]	1.680	5.750	1.680
Rmerge	0.090	0.050	1.132
Rmeas	0.094	0.053	1.201
Rpim	0.028	0.017	0.397
Total number of observations	7497834
Number of reflections	737777	18794	18427
<I/σ(I)>	9.7
Completeness [%]	99.9	97	100
Redundancy	10.2	11.3	8.9
CC(1/2)		0.997	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	277	40mM Sodium phosphate, 0.2% decylmaltoside, 2% EG, PEG 4000