8BGM

Crystal structure of the OrfX1-OrfX3 complex from the PMP1 neurotoxin gene cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	93.018, 126.573, 154.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.367 - 2.700
Rwork	0.222
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold model
RMSD bond length	0.010
RMSD bond angle	1.602
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.100	2.790
High resolution limit [Å]	2.700	2.700
Rmerge	0.140	1.560
Rmeas	0.160
Rpim	0.060
Number of reflections	50841	4574
<I/σ(I)>	8.5	1.2
Completeness [%]	99.9	99.1
Redundancy	10	6.1
CC(1/2)	0.990	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M sodium citrate tribasic dihydrate, 0.1 M Bis-Tris propane pH 6.5, 20% w/v PEG 3350