8CUV

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	2022-04-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97926
Spacegroup name	F 41 3 2
Unit cell lengths	293.550, 293.550, 293.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.620 - 2.800
R-factor	0.1976
Rwork	0.196
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.002
RMSD bond angle	0.485
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.620	2.920
High resolution limit [Å]	2.770	2.770
Rmerge	0.192
Rpim	0.031
Number of reflections	28268	4016
<I/σ(I)>	20.9	1
Completeness [%]	100.0	100
Redundancy	39.4
CC(1/2)	0.999	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25 mM TrisCl, 150 mM NaCl, pH 8.0