8CUU

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	2021-10-02
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	F 41 3 2
Unit cell lengths	289.613, 289.613, 289.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.390 - 2.910
R-factor	0.1902
Rwork	0.190
R-free	0.20260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.008
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	167.210	3.090
High resolution limit [Å]	2.910	2.910
Rmerge	0.241	6.326
Rpim	0.027	0.700
Number of reflections	23419	3710
<I/σ(I)>	26.2	1.1
Completeness [%]	100.0	100
Redundancy	78.2
CC(1/2)	0.999	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	2.75 M NaCl