8ETQ

Designed pentafoil knot protein folded into a trefoil knot

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 43 21 2
Unit cell lengths	59.589, 59.589, 178.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.550 - 2.420
R-factor	0.2076
Rwork	0.202
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	computational design
Data reduction software	HKL-2000 (0.9)
Data scaling software	HKL-2000 (0.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.420	6.560	2.420
Rmerge	0.146	0.111	0.534
Rmeas	0.150	0.114	0.559
Rpim	0.031	0.025	0.158
Number of reflections	22324	770	647
<I/σ(I)>	10.1
Completeness [%]	99.9	99.9	99.8
Redundancy	21.2	21.6	10.4
CC(1/2)		0.994	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M NaCl, 0.1 M Imidazole pH 8.0, 0.15 M Sodium phosphate monobasic, 1.35 M Potassium phosphate dibasic