7GPM

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z979742720

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	2023-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.705, 62.178, 147.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.360 - 1.460
R-factor	0.19922
Rwork	0.198
R-free	0.22083
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.517
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]	62.200	1.490
High resolution limit [Å]	1.460	1.460
Rmerge	0.133	2.284
Rmeas	0.138	2.419
Rpim	0.038	0.780
Total number of observations	871367	31795
Number of reflections	69099	3359
<I/σ(I)>	6.9	0.2
Completeness [%]	99.9
Redundancy	12.6	9.5
CC(1/2)	0.997	0.286

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