7GPG

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z802540802

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	42.828, 62.552, 147.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.690 - 1.310
R-factor	0.18286
Rwork	0.182
R-free	0.19797
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.826
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]	73.690	1.380
High resolution limit [Å]	1.310	1.310
Rmerge	0.072	1.096
Rmeas	0.077	1.250
Rpim	0.026	0.585
Total number of observations	744223	47525
Number of reflections	93561	11207
<I/σ(I)>	11.6	1
Completeness [%]	96.8
Redundancy	8	4.2
CC(1/2)	0.997	0.496

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