5Z85

The structure of azide-bound cytochrome c oxidase determined using the another batch crystals exposed to 20 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	183.126, 205.893, 177.576
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	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b1a
RMSD bond length	0.030
RMSD bond angle	2.645
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	0.122	0.066	1.108
Rmeas	0.127	0.069	1.147
Rpim	0.032	0.020	0.294
Total number of observations	8859305
Number of reflections	561432	14520	14002
<I/σ(I)>	11.4
Completeness [%]	99.9	98.2	100
Redundancy	15.8	14	14.9
CC(1/2)		0.996	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.8	277	PEG4000, Sodium phosphate