7I1W

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-010

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	2023-10-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.550, 42.550, 216.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.120 - 1.670
R-factor	0.24493
Rwork	0.241
R-free	0.31376
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.584
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	108.250	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.101
Rmeas	0.103	12.002
Rpim	0.021	2.299
Total number of observations	624309	32755
Number of reflections	24401	1233
<I/σ(I)>	13.6	0.2
Completeness [%]	100.0
Redundancy	25.6	26.6
CC(1/2)	0.999	0.261

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)