9RM4

Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015373

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	2023-11-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.420, 42.420, 215.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.456 - 1.950
Rwork	0.215
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.586
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.456	42.420	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.118	0.033	2.994
Rmeas	0.124	0.035	3.158
Rpim	0.040	0.013	1.000
Number of reflections	15473	230	1050
<I/σ(I)>	13.9
Completeness [%]	100.0
Redundancy	17	9.2	18.2
CC(1/2)	0.999	1.000	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	30% w/v PEG 2000, 0.2M Ammonium sulfate, 0.1M acetate (pH 4.8)