7UNN

Thiol-disulfide oxidoreductase TsdA from Corynebacterium diphtheriae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-28
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	52.174, 65.356, 68.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.480 - 1.450
R-factor	0.1158
Rwork	0.114
R-free	0.15260
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.589
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.480	30.480	1.480
High resolution limit [Å]	1.450	3.940	1.450
Rmerge	0.084	0.052	0.951
Rmeas	0.091	0.056	1.151
Rpim	0.035	0.022	0.629
Number of reflections	42523	2312	1851
<I/σ(I)>	10.6		1.09
Completeness [%]	99.4	99.3	89.6
Redundancy	6.3	6.5	2.8
CC(1/2)	0.992	0.997	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	277	6.4 % PEG 200, 21.4 % PEG 2000, 50 mM acetate buffer