7H2N

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z228587394

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	2023-04-21
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.576, 42.576, 216.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.410 - 1.730
R-factor	0.2272
Rwork	0.226
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
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]	217.180	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.115	5.966
Rmeas	0.118	6.085
Rpim	0.023	1.193
Total number of observations	563219	30053
Number of reflections	22135	1173
<I/σ(I)>	13.2	0.3
Completeness [%]	99.9
Redundancy	25.4	25.6
CC(1/2)	0.999	0.356

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)