8DT0

Scaffolding protein functional sites using deep learning

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	2022-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	31.038, 88.908, 47.516
Unit cell angles	90.00, 109.06, 90.00

Refinement procedure

Resolution	31.590 - 2.460
R-factor	0.234
Rwork	0.228
R-free	0.28240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Design Model
RMSD bond length	0.002
RMSD bond angle	0.519
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]	31.590	2.540
High resolution limit [Å]	2.460	2.460
Rmerge	0.065	0.618
Rmeas	0.092
Rpim	0.065
Number of reflections	8800	862
<I/σ(I)>	6.6	1.47
Completeness [%]	98.7	98.07
Redundancy	2	2
CC(1/2)	0.996	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.2 M Ammonium chloride, 0.1 M Sodium acetate pH 5, 20% (w/v) PEG 6000