3S3D

Structure of Thermus thermophilus cytochrome ba3 oxidase 480s after Xe depressurization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-11
Detector	ADSC QUANTUM 315
Spacegroup name	P 43 21 2
Unit cell lengths	110.030, 110.030, 170.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.410 - 3.750
R-factor	0.245
Rwork	0.243
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xme
RMSD bond length	0.015
RMSD bond angle	1.487
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.410	3.950
High resolution limit [Å]	3.750	3.750
Rmerge		0.475
Number of reflections	11319
<I/σ(I)>	17.9	1.5
Completeness [%]	99.9	100
Redundancy	25.9	26.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		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