8CUX

Accurate computational design of genetically encoded 3D protein crystals

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00003
Spacegroup name	H 3
Unit cell lengths	50.224, 50.224, 116.005
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.800 - 1.850
R-factor	0.2143
Rwork	0.212
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.007
RMSD bond angle	0.818
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17rc1_3605)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.800	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.094	1.102
Rpim	0.057
Number of reflections	9323	687
<I/σ(I)>	7.7	1.2
Completeness [%]	100.0
Redundancy	4.9
CC(1/2)	0.995	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Ammonium acetate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350