8E1E

Scaffolding protein functional sites using deep learning

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	2021-03-18
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97918
Spacegroup name	I 2 3
Unit cell lengths	234.092, 234.092, 234.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.570 - 4.270
R-factor	0.4061
Rwork	0.405
R-free	0.42690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.003
RMSD bond angle	0.702
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]	117.050	4.760
High resolution limit [Å]	4.260	4.260
Rmerge	0.143	4.145
Number of reflections	28776	4200
<I/σ(I)>	22.1	1.2
Completeness [%]	99.9
Redundancy	40.9
CC(1/2)	1.000	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	morphous c9