5UDQ

LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase, apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 41 2 2
Unit cell lengths	107.401, 107.401, 317.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.489 - 2.090
R-factor	0.1888
Rwork	0.187
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.874
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
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]	48.030	48.030	2.120
High resolution limit [Å]	2.090	11.430	2.090
Rmerge	0.076	0.037	0.576
Number of reflections	110015
<I/σ(I)>	15.6
Completeness [%]	99.3	86.1	94.9
Redundancy	6.3	4.8	5.4
CC(1/2)	0.997	0.995	0.702

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 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.