5C00

MdbA protein, a thiol-disulfide oxidoreductase from Corynebacterium diphtheriae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	61.532, 76.621, 72.586
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	34.000 - 1.770
R-factor	0.1642
Rwork	0.162
R-free	0.20980
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.503
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.078	0.049	0.617
Rmeas	0.088	0.055	0.713
Rpim	0.039	0.025	0.351
Total number of observations	318208
Number of reflections	65737
<I/σ(I)>	10.5		2.02
Completeness [%]	99.9	99	99.4
Redundancy	4.8	4.7	4
CC(1/2)		0.997	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	294	4.3 % w/v PEG 2000, 50 mM Tris pH 8.0, 28.6 % v/v PEG 550 MME, microseeding