9DD5

Crystal Structure of designed conformational switch effector peptide CS221B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	C 1 2 1
Unit cell lengths	54.670, 25.091, 34.671
Unit cell angles	90.00, 102.77, 90.00

Refinement procedure

Resolution	33.810 - 1.500
R-factor	0.2132
Rwork	0.209
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.810	1.620
High resolution limit [Å]	1.500	1.500
Rmerge	0.060	0.788
Rpim	0.025	0.384
Number of reflections	7489	1451
<I/σ(I)>	12.57	1.71
Completeness [%]	99.7	99.38
Redundancy	6.7	6.8
CC(1/2)	0.999	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	0.2 M Sodium chloride, 0.1M Na/K phosphate pH 6.2 and 50% (v/v) PEG 200