7UNO

Thiol-disulfide oxidoreductase TsdA, C129S mutant, 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	2015-10-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	52.809, 65.114, 69.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.490 - 1.100
R-factor	0.1171
Rwork	0.116
R-free	0.13390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7unn
RMSD bond length	0.010
RMSD bond angle	1.592
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]	47.490	47.490	1.120
High resolution limit [Å]	1.100	2.991	1.100
Rmerge	0.065	0.039	0.799
Rmeas	0.068	0.041	1.013
Rpim	0.020	0.012	0.611
Number of reflections	95848	5221	3908
<I/σ(I)>	12.3		1.25
Completeness [%]	98.2	99.9	80.6
Redundancy	7.6	12.4	2.2
CC(1/2)	0.997	0.999	0.458

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