7SQ3

Designed trefoil knot protein, variant 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9774
Spacegroup name	P 43
Unit cell lengths	57.202, 57.202, 56.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.448 - 2.453
R-factor	0.231
Rwork	0.227
R-free	0.26720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design
Data scaling software	HKL-2000 (720)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.067	0.054	0.391
Rmeas	0.070	0.056	0.410
Rpim	0.019	0.016	0.121
Total number of observations	83224
Number of reflections	6597	705	566
<I/σ(I)>	8.7
Completeness [%]	98.2	100	85
Redundancy	12.6	12.9	10.5
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.0 M DL-Malic acid pH 7.0