8CUS

Accurate computational design of genetically encoded 3D protein crystals

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	I 4 3 2
Unit cell lengths	235.728, 235.728, 235.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 3.980
R-factor	0.1794
Rwork	0.176
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.003
RMSD bond angle	0.623
Data reduction software	XDS
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.120	4.120
High resolution limit [Å]	3.980	3.980
Rmerge	0.193
Rpim	0.031	0.577
Number of reflections	11820	3279
<I/σ(I)>	20.4	1.5
Completeness [%]	100.0
Redundancy	39.5
CC(1/2)	1.000	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25 mM Tris-HCl, 150 mM NaCl, pH 8.0, 500 mM imidazole