7I9M

Group deposition of ZIKV NS2B-NS3 protease in complex with inhibitors from ASAP Discovery Consortium -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0017733-001

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	2024-02-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.530, 42.530, 218.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.530 - 1.860
R-factor	0.2371
Rwork	0.236
R-free	0.26090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5gpi
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.443	54.443	1.972
High resolution limit [Å]	1.854	5.745	1.854
Rmeas	0.183	0.093	3.244
Rpim	0.037	0.021	0.652
Total number of observations	357471	15030	17948
Number of reflections	14741
<I/σ(I)>	11.7	29.3	1.4
Completeness [%]	92.5	100	67.2
Redundancy	24.3	20.4	24.4
CC(1/2)	0.996	0.995	0.656

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)