9M5G

Crystal structure of a thermostable zearalenone-degrading lactonase mutant - S102A with ligand zearalenone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 31 2 1
Unit cell lengths	73.661, 73.661, 95.454
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.530 - 2.100
R-factor	0.1964
Rwork	0.194
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6l7m
RMSD bond length	0.007
RMSD bond angle	0.891
Data reduction software	HKL-3000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.040	2.830
High resolution limit [Å]	2.100	2.100
Rmerge	0.110	0.510
Rmeas	0.119	0.576
Rpim	0.046	0.265
Number of reflections	17936	2180
<I/σ(I)>	10.9
Completeness [%]	99.7
Redundancy	6.3	4.6
CC(1/2)	0.996	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	281	0.1M Magnesium chloride, 0.05M Tris-HCl pH 8.5, 30% PEG 550 MME