9LYF

Structure-based Discovery of Novel non-Covalent Small Molecule Inhibitors of USP30

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	53.007, 60.881, 102.507
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.080 - 2.580
R-factor	0.2268
Rwork	0.222
R-free	0.27240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.727
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.080	2.690
High resolution limit [Å]	2.580	2.580
Rmerge	0.220	1.410
Rmeas	0.243	1.554
Rpim	0.103	0.642
Total number of observations	59144	7123
Number of reflections	10967	1275
<I/σ(I)>	6.1	1
Completeness [%]	99.5
Redundancy	5.4	5.6
CC(1/2)	0.990	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2M Ammonium citrate tribasic pH 7.0, 20% w/v Polyethylene glycol 3350