8HDU

De novo design cavitated protein without predefined topology

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	2021-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979150
Spacegroup name	C 1 2 1
Unit cell lengths	167.547, 72.593, 103.518
Unit cell angles	90.00, 115.80, 90.00

Refinement procedure

Resolution	41.860 - 2.710
R-factor	0.2381
Rwork	0.237
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	alphafold
RMSD bond length	0.004
RMSD bond angle	0.740
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.807
High resolution limit [Å]	2.710	2.710
Number of reflections	29506	2892
<I/σ(I)>	11.34
Completeness [%]	96.1
Redundancy	3.5
CC(1/2)	0.997	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	20% PEG3350, 0.2 M di-Ammonium hydrogen Citrate