5UDW

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

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	106.800, 106.800, 317.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.581 - 2.698
R-factor	0.2007
Rwork	0.198
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
RMSD bond length	0.009
RMSD bond angle	1.102
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]	48.581	48.580	2.780
High resolution limit [Å]	2.689	11.120	2.700
Rmerge	0.092	0.026	0.838
Number of reflections	51502
<I/σ(I)>	20.3
Completeness [%]	99.8	98.5	98.5
Redundancy	8.1	6.6	8.2
CC(1/2)	0.999	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	3 ul ~24 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 1 ul of 30.0% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 50 mM ammonium sulfate containing crushed LarE crystals as microseeds. Sitting drop reservoir contained 100 ul of 30.0% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 50 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 nickle sulfate.