6JSS

Structure of Geobacillus kaustophilus lactonase, Y99P mutant

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	2017-06-21
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	51.491, 51.648, 135.291
Unit cell angles	91.83, 91.49, 95.78

Refinement procedure

Resolution	19.714 - 2.160
R-factor	0.1777
Rwork	0.175
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h9u
RMSD bond length	0.014
RMSD bond angle	0.868
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]	19.714	19.714	2.290
High resolution limit [Å]	2.160	6.430	2.160
Rmerge	0.061	0.016	0.437
Rmeas	0.086	0.022	0.618
Total number of observations	159053
Number of reflections	74284	5371	21302
<I/σ(I)>	9	29.38	1.72
Completeness [%]	94.3	96.2	89.2
Redundancy	1.134	1.101	1.154
CC(1/2)	0.997	0.999	0.737

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