7K9C

Crystal structure of Bacillus halodurans OapB (iodine-derivative) at 1.0 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8266
Spacegroup name	P 1 21 1
Unit cell lengths	47.904, 34.912, 49.637
Unit cell angles	90.00, 90.15, 90.00

Refinement procedure

Resolution	49.637 - 1.000
R-factor	0.1488
Rwork	0.148
R-free	0.16280
Structure solution method	SIRAS
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AutoSol
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.700	1.040
High resolution limit [Å]	1.000	1.000
Rmerge	0.060	0.932
Rmeas	0.069	1.072
Rpim	0.033	0.519
Number of reflections	85634	8108
<I/σ(I)>	11.2	1.4
Completeness [%]	96.4	92
Redundancy	4.2	4
CC(1/2)	0.999	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	50 mM Tris-HCl (pH 8.5), 100 mM KCl, 10 mM MgCl2 and 30% polyethylene glycol (PEG) 400