5VBT

Crystal structure of a highly specific and potent USP7 ubiquitin variant inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-16
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97891
Spacegroup name	P 1 21 1
Unit cell lengths	46.011, 30.830, 51.046
Unit cell angles	90.00, 97.26, 90.00

Refinement procedure

Resolution	50.010 - 1.510
R-factor	0.1616
Rwork	0.160
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ap4
RMSD bond length	0.009
RMSD bond angle	1.442
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.085	0.067	0.535
Rmeas	0.094	0.074	0.602
Rpim	0.040	0.031	0.268
Total number of observations	119284
Number of reflections	22616		1147
<I/σ(I)>	5.9
Completeness [%]	98.8	97.1	97.4
Redundancy	5.3	5.2	4.5
CC(1/2)		0.995	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 0.1 M Tris pH 8.5