5UDT

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

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	2016-06-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 31 2 1
Unit cell lengths	166.299, 166.299, 124.925
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.185 - 3.188
R-factor	0.2102
Rwork	0.207
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
RMSD bond length	0.010
RMSD bond angle	1.115
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]	47.185	47.180	3.340
High resolution limit [Å]	3.188	10.570	3.190
Rmerge	0.103	0.021	0.638
Number of reflections	33575
<I/σ(I)>	13.3
Completeness [%]	99.7	97.8	99.1
Redundancy	5.3	4.6	5.3
CC(1/2)	0.997	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	4 ul ~21 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl, 4 mM adenosine triphosphate, 10 mM magnesium chloride) mixed with 2 ul reservoir solution. Hanging drop reservoir contained 100 ul of 28% Tacsimate pH 6.5