7SQ4

Designed trefoil knot protein, variant 2

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 21 3
Unit cell lengths	55.810, 55.810, 55.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.464 - 1.493
R-factor	0.2311
Rwork	0.227
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design
Data scaling software	HKL-2000 (720)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.520
High resolution limit [Å]	1.490	4.040	1.490
Rmerge	0.040	0.033	0.295
Rmeas	0.041	0.033	0.303
Rpim	0.007	0.006	0.065
Total number of observations	347039
Number of reflections	9688	542	408
<I/σ(I)>	12.8
Completeness [%]	99.2	100	84
Redundancy	35.8	35.8	20.2
CC(1/2)		1.000	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Sodium acetate pH 4.5 + 35% MPD