7GQG

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z228589380

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	2023-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	P 21 21 21
Unit cell lengths	42.770, 62.510, 147.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.620 - 1.300
R-factor	0.19029
Rwork	0.190
R-free	0.20257
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.811
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]	38.590	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.114	3.595
Rmeas	0.119	3.873
Rpim	0.033	1.408
Total number of observations	1062370	16345
Number of reflections	90638	2501
<I/σ(I)>	13.1	0.4
Completeness [%]	92.7
Redundancy	11.7	6.5
CC(1/2)	0.997	0.194

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