7I1S

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with MFP-0012445-001-001

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	42.466, 42.466, 215.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.890 - 1.860
R-factor	0.25508
Rwork	0.252
R-free	0.32180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.540
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]	107.840	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.206	6.358
Rmeas	0.210	6.479
Rpim	0.042	1.234
Total number of observations	447881	28495
Number of reflections	17704	1055
<I/σ(I)>	5.6	0.1
Completeness [%]	99.7
Redundancy	25.3	27
CC(1/2)	0.998	0.443

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)