5Z86

azide-bound cytochrome c oxidase structure determined using the crystals exposed to 20 mM azide solution for 3 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	183.490, 206.292, 177.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.850
R-factor	0.1815
Rwork	0.181
R-free	0.19620
Starting model (for MR)	5b1a
RMSD bond length	0.008
RMSD bond angle	1.179
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.8.0048)
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	0.100	0.049	0.990
Rmeas	0.103	0.051	1.059
Rpim	0.024	0.013	0.367
Number of reflections	565495	14796	14002
<I/σ(I)>	12.8
Completeness [%]	99.8	99.1	99.9
Redundancy	13	18.4	7.9
CC(1/2)		0.999	0.878

Crystallization Conditions

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