9DEK

USP7 in complex with macrocycle inhibitor MC02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00005
Spacegroup name	P 1 21 1
Unit cell lengths	68.183, 62.723, 84.314
Unit cell angles	90.00, 95.30, 90.00

Refinement procedure

Resolution	41.980 - 2.000
R-factor	0.1951
Rwork	0.194
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.538
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.070	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.063	0.398
Rmeas	0.075	0.479
Rpim	0.041	0.264
Total number of observations	161009	11359
Number of reflections	48018	3553
<I/σ(I)>	9.8	2.2
Completeness [%]	99.8
Redundancy	3.4	3.2
CC(1/2)	0.998	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.1 M BIS-TRIS pH 6.5 and 20% w/v PEG 5000 MME