6P9G

Structure of USP5 zinc-finger ubiquitin binding domain co-crystallized with 2-(4-oxoquinazolin-3(4H)-yl)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-04
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	47.846, 82.405, 99.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 2.100
R-factor	0.2253
Rwork	0.224
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DIMPLE/REFMAC rigid body refinement of coordinates from PDB entry 6DXH
RMSD bond length	0.010
RMSD bond angle	1.682
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.150	43.150	1.880
High resolution limit [Å]	1.840	9.030	1.840
Rmerge	0.068	0.026	1.791
Rmeas	0.074	0.029	1.960
Rpim	0.030	0.013	0.788
Total number of observations	110415	905	6583
Number of reflections	17416	177	1038
<I/σ(I)>	19.7	68.1	1.5
Completeness [%]	99.9	98	99.2
Redundancy	6.3	5.1	6.3
CC(1/2)	0.999	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	291	1.75 M ammonium sulfate, 0.2 M sodium acetate, 0.1 M sodium cacodylate, 1.1% v/v dimethyl sulfoxide, 25% v/v ethylene glycol