7UCP

computationally designed macrocycle

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	196
Detector technology	PIXEL
Collection date	2019-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8377
Spacegroup name	P 1 21/c 1
Unit cell lengths	10.220, 44.920, 11.560
Unit cell angles	90.00, 102.86, 90.00

Refinement procedure

Resolution	22.460 - 0.850
R-factor	0.0969
Rwork	0.096
R-free	0.10210
Structure solution method	AB INITIO PHASING
RMSD bond length	0.012
RMSD bond angle	2.658
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXT
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	0.870
High resolution limit [Å]	0.850	0.850
Rmerge	0.049	0.315
Number of reflections	8258	364
<I/σ(I)>	15.63	3.08
Completeness [%]	92.3	56.4
Redundancy	4.96
CC(1/2)	0.996	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1mg/ml peptide in acetonitrile