6JUW

BOVINE HEART CYTOCHROME C OXIDASE IN CATALITIC INTERMEDIATES AT 1.80 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	2015-07-02
Detector	RAYONIX MX-225
Wavelength(s)	0.90
Spacegroup name	P 21 21 21
Unit cell lengths	182.217, 204.650, 177.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.876 - 1.800
R-factor	0.1582
Rwork	0.157
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b1a
RMSD bond length	0.020
RMSD bond angle	1.843
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	DM
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	136.100	1.820
High resolution limit [Å]	1.800	1.800
Rmerge	0.101
Rpim	0.027	0.409
Number of reflections	606209	19429
<I/σ(I)>	38.5	3.7
Completeness [%]	99.9	99.8
Redundancy	10.8	8.1
CC(1/2)	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	277	PEG 4000, Sodium phosphate buffer