37SN

Crystal structure of SC4, a de novo-designed bracket-shaped protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	P 21 21 21
Unit cell lengths	40.980, 69.120, 117.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.200 - 1.720
R-factor	0.2304
Rwork	0.228
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.183
Data reduction software	xia2 (3.21.1)
Data scaling software	xia2 (3.21.1)
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.200	1.710
High resolution limit [Å]	1.680	1.680
Rpim	0.130	0.782
Number of reflections	38430	1678
<I/σ(I)>	20.9	0.8
Completeness [%]	98.9	87.4
Redundancy	11.9	7.2
CC(1/2)	1.000	0.360

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	0.1 M MMT pH 7.0 25 % w/v PEG 1500