8JZ1

Crystal structure of a single-chain monellin mutant C41V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	39.115, 48.685, 47.162
Unit cell angles	90.00, 102.66, 90.00

Refinement procedure

Resolution	46.000 - 1.239
R-factor	0.1677
Rwork	0.166
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mol
RMSD bond length	0.018
RMSD bond angle	1.636
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.300
High resolution limit [Å]	1.239	1.240
Number of reflections	81703	6581
<I/σ(I)>	19.04
Completeness [%]	84.6
Redundancy	3.4
CC(1/2)	0.988	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Bis-Tris, pH 6.0, 35% (w/v) PEG3350