8J0A

Robust design of effective allosteric activator UbV R4 for Rsp5 E3 ligase using the machine-learning tool ProteinMPNN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2022-11-17
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 63 2 2
Unit cell lengths	133.111, 133.111, 46.934
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.560 - 3.000
R-factor	0.2237
Rwork	0.223
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.570
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.159
Number of reflections	5198	467
<I/σ(I)>	14.4
Completeness [%]	98.8
Redundancy	19.8
CC(1/2)		0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	1% MPD, 2.5M ammonium sulfate