7GQ2

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1954800348

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	2023-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.698, 62.813, 147.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.880 - 1.350
R-factor	0.19097
Rwork	0.190
R-free	0.20563
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.698
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]	62.800	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.083	2.093
Rmeas	0.087	2.290
Rpim	0.024	0.901
Total number of observations	1024423	24610
Number of reflections	87945	4036
<I/σ(I)>	10.4	0.2
Completeness [%]	99.6
Redundancy	11.6	6.1
CC(1/2)	0.998	0.290

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