8D4Z

Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763

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	2019-09-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	70.235, 65.506, 85.086
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	56.300 - 2.260
Rwork	0.203
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n9r
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	PRIME-X

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.000	70.000	2.330
High resolution limit [Å]	2.260	9.040	2.260
Rmerge	0.043	0.032	0.457
Rmeas	0.051	0.039	0.552
Rpim	0.026	0.021	0.303
Total number of observations	127599	2036	9756
Number of reflections	36172	615	3202
<I/σ(I)>	12.6	30.2	2
Completeness [%]	99.6	99.7	96.6
Redundancy	3.5	3.3	3
CC(1/2)	0.998	0.996	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.10 M Bis-Tris-Propane pH 8.50, 0.10 M K-formate, 26.0 % (w/v) PEG 3350