7H1R

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270758780

This is a non-PDB format compatible entry.

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	2023-03-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.797, 42.797, 216.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.340 - 1.521
R-factor	0.224
Rwork	0.223
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.800	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.164
Rmeas	0.168	13.413
Rpim	0.034	2.931
Total number of observations	811032	31244
Number of reflections	32457	1543
<I/σ(I)>	9.2	0.2
Completeness [%]	100.0
Redundancy	25	20.2
CC(1/2)	0.988	0.386

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)