5UNM

LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase, substrate free form with flexible loop

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 41 2 2
Unit cell lengths	107.339, 107.339, 318.902
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.829 - 2.580
R-factor	0.1917
Rwork	0.189
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.803
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]	48.830	48.830	2.650
High resolution limit [Å]	2.580	11.230	2.580
Rmerge	0.138	0.039	0.988
Rmeas	0.144	0.041	1.046
Rpim	0.043	0.013	0.334
Total number of observations	644043
Number of reflections	59917
<I/σ(I)>	15.4
Completeness [%]	99.8	98.6	98.5
Redundancy	10.7	9.2	9.3
CC(1/2)	0.998	0.999	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294.15	5 ul ~25 mg/ml LarE (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 5 ul reservoir solution. Hanging drop reservoir contained 100 ul of 21% Tacsimate pH 6.1.