7H1W

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z270834034

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	42.574, 42.574, 217.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.820 - 1.396
R-factor	0.2186
Rwork	0.217
R-free	0.24080
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]	108.540	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.059	7.498
Rmeas	0.060	7.749
Rpim	0.012	1.937
Total number of observations	974679	33263
Number of reflections	41844	2104
<I/σ(I)>	17.8	0.1
Completeness [%]	100.0
Redundancy	23.3	15.8
CC(1/2)	1.000	0.349

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)