3K20

X-ray structure of oxidoreductase from corynebacterium diphtheriae,hexagonal crystal form. northeast structural genomics consortium target cdr100d

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-04
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 64 2 2
Unit cell lengths	99.839, 99.839, 137.309
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.510 - 2.500
R-factor	0.23
Rwork	0.229
R-free	0.24600
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.275
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.4_115)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.066	0.311
Number of reflections	26206
<I/σ(I)>	19.1	2.9
Completeness [%]	98.7	98.7
Redundancy	3.8	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:2.2M ammonium sulfate, 0.1M sodium acetate, 3% ethanol, VAPOR DIFFUSION, HANGING DROP