4Z7X

MdbA protein, a thiol-disulfide oxidoreductase from Actinomyces oris.

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	2014-08-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	46.880, 66.860, 256.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.400 - 1.550
R-factor	0.1267
Rwork	0.124
R-free	0.17990
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.610
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]	38.400	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.100	0.060	0.606
Rmeas	0.109	0.066	0.696
Rpim	0.043	0.026	0.332
Total number of observations	371950
Number of reflections	59458
<I/σ(I)>	9.1
Completeness [%]	99.9	99.2	98.4
Redundancy	6.3	6.1	4.1
CC(1/2)		0.997	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	277	37.1 PEG 8000, 0.04 M sodium iodide, 0.15 M CAPSO buffer