5CP1

Crystal structure of C239S mutant of a novel disulfide oxidoreductase from Deinococcus radiodurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-23
Detector	RAYONIX MX-225
Wavelength(s)	0.9795
Spacegroup name	P 21 2 21
Unit cell lengths	49.091, 66.158, 84.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.935 - 1.801
R-factor	0.1641
Rwork	0.163
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5co3
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.940	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.061	0.560
Number of reflections	26030
<I/σ(I)>	19	2.9
Completeness [%]	99.9	99.7
Redundancy	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	PEG 8000, Glycerol, Sodium acetate