6UTR

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

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	108.978, 108.978, 323.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.350 - 2.410
R-factor	0.2103
Rwork	0.208
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 (1.17-3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.740	48.740	2.460
High resolution limit [Å]	2.410	12.070	2.410
Rmerge	0.107	0.056	1.287
Rmeas	0.111	0.058	1.332
Rpim	0.028	0.015	0.339
Total number of observations		9577	60947
Number of reflections	75724	736	4095
<I/σ(I)>	15.6	35.6	1.9
Completeness [%]	99.5	98.5	93.1
Redundancy	15.4	13	14.9
CC(1/2)	0.999	0.999	0.705

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 copper(II) sulfate, 30% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 50 mM ammonium sulfate