9D14

Tt Pah2 D148N delta helix with magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03320
Spacegroup name	P 43 2 2
Unit cell lengths	60.812, 60.812, 159.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.830 - 1.880
R-factor	0.1739
Rwork	0.172
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.087
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.830	1.950
High resolution limit [Å]	1.880	1.880
Rmerge	0.065	1.345
Rmeas	0.068	1.402
Rpim	0.020	0.394
Number of reflections	25300	2285
<I/σ(I)>	18.65	1.6
Completeness [%]	97.2	92.29
Redundancy	12.2	12.6
CC(1/2)	0.999	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30% PEG 3000, 0.1 M CHES pH 8.5 - 9.5 + soak with 50 mM magnesium chloride