9HIJ

X-ray structure of Perm1, a circularly permuted mutant of the sweet protein MNEI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	45.646, 31.599, 127.006
Unit cell angles	90.00, 100.20, 90.00

Refinement procedure

Resolution	40.080 - 1.600
R-factor	0.1717
Rwork	0.171
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.080	1.670
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.783
Rmeas	0.064	0.943
Rpim	0.034	0.517
Number of reflections	23048	2809
<I/σ(I)>	12.68	1.49
Completeness [%]	96.3	94.55
Redundancy	3.4
CC(1/2)	0.998	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Precipitant: 25% (w/v) PEG1000, 25% (w/v) PEG3350 and 25% (v/v) (RS)-2-methyl-2,4-pentanediol (MPD) Buffer: 0.1 M Tris (base); BICINE (pH 8.5) Divalents: 0.3 M Magnesium chloride hexahydrate, 0.3 M Calcium chloride dihydrate