3S33

Structure of Thermus thermophilus cytochrome ba3 oxidase 10s 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	2009-12-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.127
Spacegroup name	P 43 21 2
Unit cell lengths	108.250, 108.250, 162.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.060 - 4.450
R-factor	0.3074
Rwork	0.305
R-free	0.35040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xme
RMSD bond length	0.010
RMSD bond angle	1.267
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]	90.115	108.250	4.690
High resolution limit [Å]	4.450	14.070	4.450
Rmerge		0.104	0.510
Total number of observations		4545	22401
Number of reflections	6368
<I/σ(I)>	11.4	5.3	1.4
Completeness [%]	99.7	92.6	100
Redundancy	23.7	19.3	25.1

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