6UTP

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

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	2017-04-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.60
Spacegroup name	P 41 2 2
Unit cell lengths	106.210, 106.210, 313.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.930 - 3.550
R-factor	0.234
Rwork	0.231
R-free	0.29780
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 (1.17.1-3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.930	87.930	3.830
High resolution limit [Å]	3.550	9.390	3.550
Rmerge	0.226	0.054	0.843
Rmeas	0.237	0.056	0.879
Rpim	0.068	0.016	0.243
Total number of observations		16894	43827
Number of reflections	20329	1408	3838
<I/σ(I)>	9	21.8	3.2
Completeness [%]	89.6	99.9	84.4
Redundancy	10.5	12	11.4
CC(1/2)	0.994	0.998	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294.15	0.6 uL ~24 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 1.2 uL of reservoir solution. Hanging drop reservoir contained 100 uL of 25% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM MOPS pH 7.0, 100 mM ammonium sulfate. Crystal soaked 5 minutes in ~20 mM cobalt sulfate, 30% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 50 mM ammonium sulfate