7H1Q

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z119990326

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	42.705, 42.705, 216.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.330 - 1.411
R-factor	0.2245
Rwork	0.223
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.080
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]	108.430	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.074
Rmeas	0.076	10.424
Rpim	0.015	2.533
Total number of observations	952160	31661
Number of reflections	40273	1916
<I/σ(I)>	14.1	0.2
Completeness [%]	100.0
Redundancy	23.6	16.5
CC(1/2)	0.997	0.455

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)