8JPA

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	2022-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979150
Spacegroup name	P 43
Unit cell lengths	60.697, 60.697, 102.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.260 - 2.300
R-factor	0.2515
Rwork	0.249
R-free	0.28840
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.400
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AutoSol
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.700	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	16613	1625
<I/σ(I)>	13.7
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.2 M imidazole malate, pH 5.5, 24% v/v PEG600