9RM7

Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0036543

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	2025-03-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9212
Spacegroup name	P 43 2 2
Unit cell lengths	42.484, 42.484, 218.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.567 - 1.450
Rwork	0.195
R-free	0.22220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.741
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.567	54.510	1.470
High resolution limit [Å]	1.450	7.940	1.450
Number of reflections	36991	318	1789
<I/σ(I)>	24.9
Completeness [%]	100.0
Redundancy	1.8	1.4	1.9
CC(1/2)	1.000	0.996	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)