6DG3

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

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	2016-07-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	152.371, 154.161, 328.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.910 - 2.944
R-factor	0.2002
Rwork	0.196
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5udq
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (dev-3092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.910	48.910	3.000
High resolution limit [Å]	2.940	15.300	2.940
Rmerge	0.112	0.040	0.470
Rmeas	0.123	0.045	0.514
Rpim	0.049	0.021	0.205
Number of reflections	81489	627	4232
<I/σ(I)>	14.8
Completeness [%]	99.3	95.6	95
Redundancy	6.2	4.4	6
CC(1/2)	0.995	0.997	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	5 ul ~27 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 1 ul 1 M cesium chloride and 4 ul of reservoir solution. Hanging drop reservoir contained 100 ul of 30% v/v pentaerythritol ethoxylate (15/4 EO/OH), 50 mM BIS-TRIS pH 6.5, 100 mM ammonium sulfate.