5UDV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 41 2 2
Unit cell lengths	107.546, 107.546, 318.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.575 - 2.621
R-factor	0.2127
Rwork	0.210
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
RMSD bond length	0.010
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1-2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.960	47.960	2.690
High resolution limit [Å]	2.620	11.420	2.620
Rmerge	0.098	0.033	0.812
Number of reflections	57095
<I/σ(I)>	15.6
Completeness [%]	99.9	96.6	99.3
Redundancy	7.9	5.9	8.1
CC(1/2)	0.998	0.999	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	4 ul ~39 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 4 ul of reservoir solution. Hanging drop reservoir contained 100 ul of 37.5% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 105 mM ammonium sulfate. Crystal soaked 4.5 minutes in 30.0% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 5.5, 50 mM ammonium sulfate, 38 mM iron sulfate.