4H9X

Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C/D266N with Zn2+ and bound N-butyryl-DL-homoserine lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	51.552, 129.156, 51.637
Unit cell angles	90.00, 95.84, 90.00

Refinement procedure

Resolution	19.853 - 2.201
R-factor	0.1783
Rwork	0.176
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.174
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.030	0.015	0.273
Number of reflections	33918
<I/σ(I)>	18.5
Completeness [%]	98.9	98.1	83.7
Redundancy	3.7	3.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting-drop vapor diffusion	7.5	293	100 mM Tris, pH 7.5, 20% (w/v) PEG 4000, 10% (v/v) glycerol, 0.1 mM ZnCl2, 1.0mM N-butyryl-DL-homoserine lactone, sitting-drop vapor diffusion, temperature 293K