6UTT

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

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	2017-08-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979
Spacegroup name	P 41 2 2
Unit cell lengths	107.661, 107.661, 320.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.490 - 2.490
R-factor	0.2043
Rwork	0.202
R-free	0.25590
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]	48.150	48.150	2.550
High resolution limit [Å]	2.490	11.670	2.490
Rmerge	0.074	0.022	0.917
Rmeas	0.079	0.024	0.976
Rpim	0.027	0.009	0.328
Total number of observations		4976	31312
Number of reflections	66185	737	3834
<I/σ(I)>	18.2	50.1	2
Completeness [%]	98.5	95.7	86.6
Redundancy	8.4	6.8	8.2
CC(1/2)	0.999	0.999	0.758

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