7GP7

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53825020

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	42.835, 62.527, 147.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.640 - 1.300
R-factor	0.19054
Rwork	0.190
R-free	0.20439
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.773
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]	38.620	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.068	1.890
Rmeas	0.071	2.104
Rpim	0.020	0.901
Total number of observations	1061114	16930
Number of reflections	95020	3235
<I/σ(I)>	12.4	0.2
Completeness [%]	96.7
Redundancy	11.2	5.2
CC(1/2)	0.998	0.337

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