9OXQ

X-ray crystal structure of Beta-Barrel forming peptide macrocycle

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-07
Detector	RAYONIX MX-300
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	25.012, 40.715, 46.939
Unit cell angles	90.00, 103.41, 90.00

Refinement procedure

Resolution	24.330 - 1.550
R-factor	0.1928
Rwork	0.193
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.330	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.097	0.852
Rmeas	0.105	0.922
Rpim	0.041	0.349
Number of reflections	88230	9012
<I/σ(I)>	11.67	2.09
Completeness [%]	98.4	99.77
Redundancy	6.7	6.8
CC(1/2)	0.996	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M ammonium sulfate 0.1 M sodium cacodylate trihydrate pH 6.5 30% polyethylene glycol 8000