7GP6

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z53116498

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	42.841, 62.744, 147.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.820 - 1.730
R-factor	0.19994
Rwork	0.199
R-free	0.22666
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.468
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]	62.740	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.248	3.804
Rmeas	0.258	3.955
Rpim	0.070	1.071
Total number of observations	570101	30501
Number of reflections	42549	2290
<I/σ(I)>	6.7	0.4
Completeness [%]	100.0
Redundancy	13.4	13.3
CC(1/2)	0.995	0.310

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