7H26

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1198317053

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	42.567, 42.567, 216.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.240 - 1.849
R-factor	0.2335
Rwork	0.231
R-free	0.28450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (14-JUN-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.240	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.158	2.915
Rmeas	0.162	3.018
Rpim	0.038	0.734
Total number of observations	287908	35034
Number of reflections	17611	2331
<I/σ(I)>	9.3	1.2
Completeness [%]	96.4
Redundancy	16.3	15
CC(1/2)	0.998	0.407

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)