5ZCO

azide-bound cytochrome c oxidase structure determined using the crystals exposed to 2 mM azide solution for 2 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	183.379, 206.655, 177.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.900
R-factor	0.1653
Rwork	0.164
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b1a
RMSD bond length	0.029
RMSD bond angle	2.583
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	1.920
High resolution limit [Å]	1.900	6.500	1.900
Rmerge	0.112	0.062	0.848
Rmeas	0.116	0.066	0.892
Rpim	0.031	0.021	0.274
Number of reflections	523084	13485	13018
<I/σ(I)>	12.2
Completeness [%]	99.9	97.6	100
Redundancy	12.6	12.2	10.2
CC(1/2)		0.997	0.933

Crystallization Conditions

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