9QJE

USP7 Covalently Bound to N-(6-Fluoro-3-nitropyridin-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-amine (GCL36, 7a) with Partial Occupancy

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-18
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.03321
Spacegroup name	P 1 21 1
Unit cell lengths	75.749, 68.816, 77.668
Unit cell angles	90.00, 94.48, 90.00

Refinement procedure

Resolution	43.580 - 2.260
R-factor	0.2054
Rwork	0.204
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.260	2.260
Number of reflections	37154	5966
<I/σ(I)>	23.33	1.02
Completeness [%]	98.9	99.2
Redundancy	7.06	7.31
CC(1/2)	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	USP7 (17.5 mg/mL) was incubated with the Compound (500 uM in reservoir solution) prior to crystallization. The reservoir solution contained 0.1 M HEPES pH 7.5, 0.2 M sodium bromide, 22% PEG3350