5Z97

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

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 21 1
Unit cell lengths	44.319, 110.520, 127.779
Unit cell angles	90.00, 99.93, 90.00

Refinement procedure

Resolution	25.000 - 2.320
R-factor	0.21236
Rwork	0.210
R-free	0.26634
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ie4
RMSD bond length	0.008
RMSD bond angle	1.196
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.400
High resolution limit [Å]	2.320	4.990	2.320
Rmerge	0.067	0.031	0.486
Rmeas	0.077	0.036	0.561
Rpim	0.038	0.017	0.276
Total number of observations	194860
Number of reflections	50048	5355	5058
<I/σ(I)>	12.6
Completeness [%]	95.0	99.9	96.6
Redundancy	3.9	4.2	3.8
CC(1/2)		0.998	0.803

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, 15%(v/v) Glycerol