7H1S

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z57477251

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	42.677, 42.677, 216.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.860 - 1.376
R-factor	0.2177
Rwork	0.216
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.120
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]	39.710	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.061	7.333
Rmeas	0.062	7.608
Rpim	0.013	2.000
Total number of observations	1002987	29172
Number of reflections	43748	2069
<I/σ(I)>	16.8	0.1
Completeness [%]	100.0
Redundancy	22.9	14.1
CC(1/2)	0.999	0.360

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)