6JST

Structure of Geobacillus kaustophilus lactonase, Y99P/D266N double mutant with bound 3-oxo-C8-HSL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	50.991, 51.187, 134.473
Unit cell angles	90.99, 91.33, 96.33

Refinement procedure

Resolution	19.986 - 1.726
R-factor	0.221
Rwork	0.219
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h9u
RMSD bond length	0.012
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.917	44.917	1.830
High resolution limit [Å]	1.730	5.160	1.730
Rmerge	0.048	0.027	0.212
Rmeas	0.067	0.039	0.300
Total number of observations	468131
Number of reflections	142028	9801	33338
<I/σ(I)>	10.73	21.19	2.83
Completeness [%]	83.8	92.2	72.8
Redundancy	1.975	1.984	1.919
CC(1/2)	0.995	0.995	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	17.00% w/v PEG 20000, 0.10 M TRIS-HCl, pH 8.5, 0.10 M MgCl2