7GOR

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z2273972081

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.679, 62.201, 147.747
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.390 - 1.520
R-factor	0.21591
Rwork	0.214
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.491
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.190	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.155	1.960
Rmeas	0.161	2.067
Rpim	0.044	0.643
Total number of observations	793370	30539
Number of reflections	61548	2951
<I/σ(I)>	5.6	0.2
Completeness [%]	99.9
Redundancy	12.9	10.3
CC(1/2)	0.997	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.14	298	25% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate