6UTQ

LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase in complex with cadmium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.127
Spacegroup name	P 41 2 2
Unit cell lengths	107.775, 107.775, 319.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.880 - 2.390
R-factor	0.2154
Rwork	0.213
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.980	48.980	2.430
High resolution limit [Å]	2.390	11.930	2.390
Rmerge	0.074	0.039	1.245
Rmeas	0.078	0.041	1.314
Rpim	0.025	0.013	0.412
Total number of observations		5453	41119
Number of reflections	75461	693	4302
<I/σ(I)>	17.8	46.2	2.1
Completeness [%]	99.3	95.3	97.5
Redundancy	9.8	7.9	9.6
CC(1/2)	0.999	0.998	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	5 uL ~25 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 5 uL of reservoir solution. Hanging drop reservoir contained 100 uL of 30% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 100 mM ammonium sulfate. Crystal soaked 60 minutes in 3.8 mM cadmium chloride, 30% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 50 mM ammonium sulfate