8CWZ

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	2021-09-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97911
Spacegroup name	I 4 3 2
Unit cell lengths	239.295, 239.295, 239.295
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	169.210 - 5.530
R-factor	0.2364
Rwork	0.232
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	dESIGN mODEL
RMSD bond length	0.003
RMSD bond angle	0.729
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]	169.210	5.840
High resolution limit [Å]	5.220	5.220
Rmerge	0.104
Rpim	0.023
Number of reflections	4677	1259
<I/σ(I)>	201	3.4
Completeness [%]	99.2
Redundancy	20.9
CC(1/2)	0.997	0.861

Crystallization Conditions

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