7HPG

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015487-001

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	2023-11-22
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.638, 42.638, 215.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.110 - 1.664
R-factor	0.2412
Rwork	0.239
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (26-JUL-2023))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	216.050	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.083
Rmeas	0.085	15.008
Rpim	0.017	2.889
Total number of observations	648663	32291
Number of reflections	25349	1213
<I/σ(I)>	11.3	0.1
Completeness [%]	100.0
Redundancy	25.6	26.6
CC(1/2)	0.991	0.405

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)