9W18

Crystal Structure of FN3(6847): A Thermally Enhanced FN3 Variant Designed Using AI and Screened via ThermalFold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 61
Unit cell lengths	75.680, 75.680, 31.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.850 - 1.440
R-factor	0.1671
Rwork	0.166
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.700	1.490
High resolution limit [Å]	1.440	1.440
Number of reflections	17590	2823
<I/σ(I)>	15.6	1.8
Completeness [%]	93.1	59.1
Redundancy	14.9
CC(1/2)	0.998	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	4%PEG400, 0.1M_NaOAc-HOAc_pH6.0