7GP4

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z44585777

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	42.800, 62.100, 147.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.610 - 1.510
R-factor	0.19569
Rwork	0.194
R-free	0.22053
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.560
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]	38.580	1.550
High resolution limit [Å]	1.510	1.510
Rmerge	0.138	3.558
Rmeas	0.144	3.741
Rpim	0.040	1.142
Total number of observations	800302	47251
Number of reflections	62835	4542
<I/σ(I)>	9.5	0.7
Completeness [%]	100.0
Redundancy	12.7	10.4
CC(1/2)	0.998	0.364

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