4DUP

Crystal Structure of a quinone oxidoreductase from Rhizobium etli CFN 42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	91.707, 142.823, 59.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.360 - 2.450
R-factor	0.22545
Rwork	0.222
R-free	0.29310
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.902
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.103	0.275
Number of reflections	29550
<I/σ(I)>	19.6	2
Completeness [%]	99.7	99.5
Redundancy	12.2	11.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M Sodium Citrate 25% PEG 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K