8GQA

Crystal structure of lasso peptide epimerase MslH in complexed with precursor peptide analog MslAdeltaW21

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	2021-12-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.045000
Spacegroup name	I 4 2 2
Unit cell lengths	128.033, 128.033, 171.026
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.270 - 2.290
R-factor	0.1855
Rwork	0.184
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gq9
RMSD bond length	0.002
RMSD bond angle	0.555
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]	45.270	2.380
High resolution limit [Å]	2.290	2.290
Rmerge	0.155	1.760
Number of reflections	61142	3336
<I/σ(I)>	19	2.3
Completeness [%]	100.0	100
Redundancy	27.7	28.9
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	5.00 mg/mL MslH, 1.89 mg/mL MslAdeltaW21 with MslB1, 200 mM magnesium chloride, 100 mM Tris-HCl, 28% (w/v) PEG400