7H2F

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with Z1491215378

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	42.723, 42.723, 216.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.540 - 1.381
R-factor	0.2197
Rwork	0.219
R-free	0.24200
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 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.540	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.065	7.063
Rmeas	0.066	7.308
Rpim	0.013	1.859
Total number of observations	992130	31079
Number of reflections	42840	2041
<I/σ(I)>	16.6	0.2
Completeness [%]	100.0
Redundancy	23.2	15.2
CC(1/2)	0.999	0.361

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)