3HYV

3-D X-Ray structure of the sulfide:quinone oxidoreductase from the hyperthermophilic bacterium Aquifex aeolicus

Replaces:  3H27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91984
Spacegroup name	P 21 21 21
Unit cell lengths	112.850, 154.920, 178.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.040 - 2.300
R-factor	0.19534
Rwork	0.193
R-free	0.23537
Structure solution method	MIRAS
RMSD bond length	0.010
RMSD bond angle	1.254
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.300	2.300
Number of reflections	135807
<I/σ(I)>	14.87	3.44
Completeness [%]	97.9	87.9
Redundancy	3.47	2.47

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	4% PEG 400 (V/V), 0.1M NA-MES (SODIUM 2-(N-MORPHOLINO)-ETHANESULFONATE), 2M AMMONIUM SULFATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	4% PEG 400 (V/V), 0.1M NA-MES (SODIUM 2-(N-MORPHOLINO)-ETHANESULFONATE), 2M AMMONIUM SULFATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	4% PEG 400 (V/V), 0.1M NA-MES (SODIUM 2-(N-MORPHOLINO)-ETHANESULFONATE), 2M AMMONIUM SULFATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K