8CWS

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	2021-06-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	F 41 3 2
Unit cell lengths	405.414, 405.414, 405.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.160 - 4.400
R-factor	0.3226
Rwork	0.323
R-free	0.34190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.002
RMSD bond angle	0.341
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]	49.160	4.820
High resolution limit [Å]	4.400	4.400
Rmerge	2.570
Number of reflections	18671	4364
<I/σ(I)>	6
Completeness [%]	99.9
Redundancy	29.6
CC(1/2)	0.975	0.108

Crystallization Conditions

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