7GPR

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with POB0095

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	42.726, 62.417, 148.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.770 - 1.650
R-factor	0.18545
Rwork	0.184
R-free	0.22121
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.562
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]	38.740	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.232	5.680
Rmeas	0.241	5.902
Rpim	0.066	1.592
Total number of observations	653482	31517
Number of reflections	48702	2286
<I/σ(I)>	11.1	0.9
Completeness [%]	99.8
Redundancy	13.4	13.8
CC(1/2)	0.997	0.299

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