7I20

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with NegAcid3-Am02

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	42.620, 42.620, 216.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.660 - 1.920
R-factor	0.23138
Rwork	0.229
R-free	0.28398
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.409
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]	216.850	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.174	8.043
Rmeas	0.179	8.266
Rpim	0.038	1.888
Total number of observations	351654	22003
Number of reflections	16393	1164
<I/σ(I)>	9	0.4
Completeness [%]	99.9
Redundancy	21.5	18.9
CC(1/2)	0.999	0.363

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)