7I1Y

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with 3632-JP-070-004

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	42.790, 42.790, 217.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.830 - 1.950
R-factor	0.23274
Rwork	0.229
R-free	0.31145
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.503
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]	42.790	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.206	8.709
Rmeas	0.210	8.893
Rpim	0.043	1.787
Total number of observations	385181	27000
Number of reflections	15808	1105
<I/σ(I)>	10.1	0.5
Completeness [%]	99.9
Redundancy	24.4	24.4
CC(1/2)	0.999	0.356

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)