8CUT

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	2021-07-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	I 4 3 2
Unit cell lengths	236.478, 236.478, 236.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.270 - 4.000
R-factor	0.1909
Rwork	0.187
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.002
RMSD bond angle	0.388
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	167.060	4.410
High resolution limit [Å]	4.000	4.000
Rmerge	0.153
Rpim	0.056	1.464
Number of reflections	31391	4680
<I/σ(I)>	6.8	0.6
Completeness [%]	99.9
Redundancy	10.2
CC(1/2)	0.993	0.414

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