7F2Y

Crystal structure of OxdB E85A mutant (form I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	48.306, 63.774, 59.246
Unit cell angles	90.00, 94.22, 90.00

Refinement procedure

Resolution	36.060 - 1.550
R-factor	0.17455
Rwork	0.172
R-free	0.19896
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a15
RMSD bond length	0.013
RMSD bond angle	1.844
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.060	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.032	0.518
Rmeas	0.038	0.615
Rpim	0.020	0.328
Number of reflections	51535	5040
<I/σ(I)>	19.1	2.06
Completeness [%]	99.3	97.64
Redundancy	3.4	3.5
CC(1/2)	0.999	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30 % (w/v) polyethylene glycol 4,000, 0.1 M Tris pH8.5, and 0.2 M magnesium chloride