6BO0

MdbA protein, a thiol-disulfide oxidoreductase from Corynebacterium matruchotii

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	PIXEL
Collection date	2016-07-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	35.593, 82.578, 123.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 1.200
R-factor	0.1236
Rwork	0.122
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c00
RMSD bond length	0.011
RMSD bond angle	1.464
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.200	39.200	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.054	0.037	0.343
Rmeas	0.059	0.041	0.415
Rpim	0.025	0.017	0.227
Number of reflections	55421		1871
<I/σ(I)>	7.5
Completeness [%]	96.2	99.3	65.6
Redundancy	5	5.5	2.2
CC(1/2)		0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.15 M citrate buffer, 31.4% PEG 8000