5UDU

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

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	2016-06-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 41 2 2
Unit cell lengths	107.949, 107.949, 320.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.276 - 2.792
R-factor	0.1973
Rwork	0.195
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
RMSD bond length	0.007
RMSD bond angle	0.896
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]	48.280	48.280	2.890
High resolution limit [Å]	2.790	10.810	2.790
Rmerge	0.123	0.033	0.936
Rmeas	0.131
Rpim	0.046
Total number of observations	381207
Number of reflections	47833
<I/σ(I)>	16.2
Completeness [%]	99.5	96.4	96.9
Redundancy	8	5.9	8
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	5 ul ~24 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 25.0% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM HEPES pH 7.0, 50 mM ammonium sulfate. Crystal soaked 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 manganese sulfate.