5Z7J

Crystal structure of a lactonase double mutant in complex with ligand l

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-02
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	75.335, 94.759, 100.449
Unit cell angles	90.73, 92.36, 91.59

Refinement procedure

Resolution	24.714 - 1.980
R-factor	0.1663
Rwork	0.166
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ie4
RMSD bond length	0.008
RMSD bond angle	0.953
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.073	0.039	0.660
Rmeas	0.085	0.046	0.764
Rpim	0.042	0.023	0.383
Total number of observations	752400
Number of reflections	188099	19056	18576
<I/σ(I)>	10.6
Completeness [%]	97.7	98.9	96.5
Redundancy	4	4	3.9
CC(1/2)		0.997	0.871

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M Ammonium Sulfate, 0.085M Sodium Cacodylate pH 6.5, 25-28%(w/v) Polyethylene Glycol 8000 and 15%(v/v) Glycerol