8GL3

De novo design of monomeric helical bundles for pH-controlled membrane lysis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99998
Spacegroup name	I 1 2 1
Unit cell lengths	32.120, 44.703, 182.579
Unit cell angles	90.00, 90.43, 90.00

Refinement procedure

Resolution	45.640 - 2.300
R-factor	0.2404
Rwork	0.238
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.337
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.640	2.530
High resolution limit [Å]	2.300	2.300
Rmerge	0.082	0.144
Rpim	0.052	0.091
Number of reflections	11502	2812
<I/σ(I)>	10.5	7.39
Completeness [%]	98.4	98.13
Redundancy	3.3	3.4
CC(1/2)	0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M Sodium fluoride and 20% (w/v) PEG 3350