7H1M

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with POB0075

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	42.380, 42.380, 217.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.100 - 1.609
R-factor	0.232
Rwork	0.230
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
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]	33.440	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.123	8.071
Rmeas	0.126	8.246
Rpim	0.025	1.671
Total number of observations	691803	31577
Number of reflections	27207	1315
<I/σ(I)>	8.2	0.2
Completeness [%]	99.9
Redundancy	25.4	24
CC(1/2)	0.995	0.414

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)