8U5A

Improving protein expression, stability, and function with ProteinMPNN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-04
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	31.589, 41.669, 128.439
Unit cell angles	90.00, 95.13, 90.00

Refinement procedure

Resolution	42.640 - 2.000
R-factor	0.2307
Rwork	0.228
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.522
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]	42.640	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.075	0.991
Rpim	0.040	0.551
Number of reflections	22200	1513
<I/σ(I)>	10.95	1.58
Completeness [%]	97.3	95.52
Redundancy	4.3	4.1
CC(1/2)	0.997	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M BIS-TRIS pH 6.5, 28% w/v Polyethylene glycol monomethyl ether 2,000