6JSU

Structure of Geobacillus kaustophilus lactonase, Y99C/D266N double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	47.600, 157.487, 50.618
Unit cell angles	90.00, 117.06, 90.00

Refinement procedure

Resolution	19.873 - 1.800
R-factor	0.1612
Rwork	0.160
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h9u
RMSD bond length	0.012
RMSD bond angle	0.830
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]	45.078	45.078	1.900
High resolution limit [Å]	1.800	5.350	1.800
Rmerge	0.045	0.030	0.272
Rmeas	0.053	0.035	0.321
Total number of observations	421538
Number of reflections	61214	4567	18855
<I/σ(I)>	16.01	36.53	3.49
Completeness [%]	98.0	97.4	94.6
Redundancy	3.505	3.533	3.495
CC(1/2)	0.998	0.998	0.947

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