5Z84

The structure of azide-bound cytochrome c oxidase determined using the crystals exposed to 20 mM azide solution for 4 days

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	2014-07-03
Detector	RAYONIX MX225HE
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	183.405, 206.272, 177.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.850
R-factor	0.1645
Rwork	0.163
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b1a
RMSD bond length	0.029
RMSD bond angle	2.623
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0048)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	200.000	200.000	1.870
High resolution limit [Å]	1.850	6.330	1.850
Rmerge	0.092	0.049	1.082
Rmeas	0.095	0.051	1.153
Rpim	0.022	0.013	0.391
Number of reflections	564234	14808	13836
<I/σ(I)>	13.1
Completeness [%]	99.7	99.3	99.2
Redundancy	12.8	18.7	8.2
CC(1/2)		0.999	0.879

Crystallization Conditions

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