3S3A

Structure of Thermus thermophilus cytochrome ba3 oxidase 120s 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
Wavelength(s)	1.127
Spacegroup name	P 43 21 2
Unit cell lengths	110.290, 110.290, 170.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.568 - 4.250
R-factor	0.2815
Rwork	0.279
R-free	0.32960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xme
RMSD bond length	0.020
RMSD bond angle	1.646
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]	92.568	110.290	4.480
High resolution limit [Å]	4.250	13.440	4.250
Rmerge		0.125	0.505
Total number of observations		5768	30674
Number of reflections	7893
<I/σ(I)>	13.9	3.4	1.4
Completeness [%]	99.8	95.3	100
Redundancy	26.6	19.7	27.6

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