8YKR

Enhancing the Gastric Stability of Ferritin Nanocage via Computational-Assisted Disulfide Bond Engineering

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	2023-11-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	I 4
Unit cell lengths	125.080, 125.080, 175.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.482 - 2.500
R-factor	0.1873
Rwork	0.185
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.139
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.540
High resolution limit [Å]	2.500	6.760	2.500
Rmerge	0.104	0.031	0.801
Rmeas	0.112	0.033	0.868
Rpim	0.043	0.013	0.332
Total number of observations	314666
Number of reflections	46591	2384	2327
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	100
Redundancy	6.8	6.6	6.8
CC(1/2)	0.993	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	sodium phosphate monobasic monohydrate, potassium phosphate dibasic