8FAR

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	2022-06-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	I 4 3 2
Unit cell lengths	234.241, 234.241, 234.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.820 - 3.660
R-factor	0.1974
Rwork	0.195
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.425
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]	165.630	3.810
High resolution limit [Å]	3.660	3.660
Rmerge	0.097	0.651
Rmeas	0.101
Number of reflections	22867	1330
<I/σ(I)>	26.2	6.8
Completeness [%]	100.0	97.82
Redundancy	22.2	6.6
CC(1/2)	1.000	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5M NaCl