5OQ1

Crystal structure of Serratia marcescens ChiX (used as MR model for superior PDB 5OPZ)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.282
Spacegroup name	P 1 21 1
Unit cell lengths	40.561, 55.498, 51.597
Unit cell angles	90.00, 90.16, 90.00

Refinement procedure

Resolution	51.600 - 1.340
R-factor	0.13377
Rwork	0.132
R-free	0.16336
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	Aimless (1.9.33)
Phasing software	CRANK2 (2.0.84)
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.500	1.360
High resolution limit [Å]	1.340	1.340
Rmerge	0.082	0.920
Rpim	0.056	0.755
Number of reflections	49738	2109
<I/σ(I)>	10.5	1.3
Completeness [%]	96.8	83
Redundancy	5.3	3.8
CC(1/2)	0.997	0.360

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M tris HCl pH 7.5 0.14 M trimethylamine-N-oxide 16% (w/v) polyethylene glycol monomethyl ether 2000