7H2E

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1428159350

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	2023-03-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.420, 42.420, 217.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.400 - 1.360
R-factor	0.2283
Rwork	0.227
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.130
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]	72.540	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.071	4.969
Rmeas	0.073	5.182
Rpim	0.015	1.455
Total number of observations	1005893	26333
Number of reflections	44345	2124
<I/σ(I)>	15.2	0.2
Completeness [%]	100.0
Redundancy	22.7	12.4
CC(1/2)	0.999	0.430

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)