7H24

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1165350851

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	42.710, 42.710, 217.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.590 - 1.640
R-factor	0.2338
Rwork	0.232
R-free	0.26700
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]	33.590	1.680
High resolution limit [Å]	1.640	1.640
Rmerge	0.130
Rmeas	0.132	16.101
Rpim	0.027	3.150
Total number of observations	655447	48060
Number of reflections	26008	1865
<I/σ(I)>	11.6	0.3
Completeness [%]	99.9
Redundancy	25.2	25.8
CC(1/2)	0.999	0.355

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)