1EHK

CRYSTAL STRUCTURE OF THE ABERRANT BA3-CYTOCHROME-C OXIDASE FROM THERMUS THERMOPHILUS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 43 21 2
Unit cell lengths	112.110, 112.110, 161.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.222
Rwork	0.222
R-free	0.26400
Structure solution method	THE STRUCTURE WAS SOLVED BY MULTIPLE ANOMALOUS DISPERSION (MAD) USING 5 DIFFERENT WAVELENGTH (2X FE-EDGE + 2X CU-EDGE + 1 REMOTE). THE DATA STATISTICS GIVEN CORRESPOND TO THE REFERENCE WAVELENGTH WHICH WAS USED FOR REFINEMENT. THE STRUCTURE WAS SOLVED WITH SHARP.
RMSD bond length	0.008
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (0.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.043	0.147
Number of reflections	39379
Completeness [%]	99.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	20 *	PEG 2000, Bis-Tris buffer, nonyl-beta-D-glucoside, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG2000	14 (%)
2	1	reservoir	Bis-Tris	20 (mM)