3S3B

Structure of Thermus thermophilus cytochrome ba3 oxidase 240s 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	109.920, 109.920, 170.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.320 - 3.300
R-factor	0.2586
Rwork	0.257
R-free	0.29880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xme
RMSD bond length	0.015
RMSD bond angle	1.634
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]	92.323	85.055	3.480
High resolution limit [Å]	3.300	10.440	3.300
Rmerge		0.063	0.562
Total number of observations		14023	56020
Number of reflections	16369
<I/σ(I)>	16.2	8.8	1.3
Completeness [%]	99.9	97.7	100
Redundancy	24.9	23.1	23.9

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