7GOA

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z1269184613

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	2023-01-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.465, 62.424, 149.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.720 - 1.610
R-factor	0.22552
Rwork	0.223
R-free	0.26647
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.447
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]	149.270	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.133	2.777
Rmeas	0.138	2.895
Rpim	0.038	0.814
Total number of observations	698326	30846
Number of reflections	52537	2460
<I/σ(I)>	7.9	0.2
Completeness [%]	99.8
Redundancy	13.3	12.5
CC(1/2)	0.998	0.320

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