3S39

Structure of Thermus thermophilus cytochrome ba3 oxidase 60s after Xe depressurization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.127
Spacegroup name	P 43 21 2
Unit cell lengths	113.610, 113.610, 176.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.800 - 4.800
R-factor	0.3166
Rwork	0.315
R-free	0.34130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xme
RMSD bond length	0.011
RMSD bond angle	1.312
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.800	88.275	5.060
High resolution limit [Å]	4.800	15.180	4.800
Rmerge		0.075	0.545
Total number of observations		4320	17672
Number of reflections	6087
<I/σ(I)>	13.9	8	1.4
Completeness [%]	99.7	90.4	100
Redundancy	20.4	19.5	20.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	297	12-17% PEG 2000, 0-200mM KCl, 15-60mM bis-Tris pH 7.0, 6.5mM nonyl-B-D-glucopyranoside, vapor diffusion, hanging drop, temperature 297K