37SL

Crystal structure of SC1, a de novo-designed cone-shaped protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-01
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	61.027, 143.145, 142.669
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.970 - 2.800
R-factor	0.2617
Rwork	0.259
R-free	0.31280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.982
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]	64.000	2.540
High resolution limit [Å]	2.500	2.500
Rmeas	0.172	4.414
Rpim	0.047	1.258
Number of reflections	43946	2112
<I/σ(I)>	3.6	0.1
Completeness [%]	99.7	96
Redundancy	13.8	11.8
CC(1/2)	0.997	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	20mM Tris-HCl pH 7.8 40 mM NaCl