8ITG

Crystal structure of lasso peptide epimerase MslH in complexed with precursor peptide variant MslAW21G

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-11
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.03500
Spacegroup name	I 4 2 2
Unit cell lengths	127.232, 127.232, 170.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.980 - 2.250
R-factor	0.1837
Rwork	0.182
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.542
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.180	2.180
High resolution limit [Å]	2.120	2.120
Rmerge	0.080	0.821
Rmeas	0.092	0.947
Rpim	0.046	0.466
Number of reflections	40284	3264
<I/σ(I)>	18.7	2.3
Completeness [%]	100.0	100
Redundancy	7.6	7.9
CC(1/2)	0.999	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	200 mM magnesium chloride, 100 mM Tris-HCl (pH 9.0), 34% (w/v) PEG400