7HPC

PanDDA analysis group deposition -- Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0015093-001

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	2023-11-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 43 2 2
Unit cell lengths	42.640, 42.640, 216.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.840 - 2.100
R-factor	0.2382
Rwork	0.236
R-free	0.28610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.260	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.170	3.822
Rmeas	0.175	3.967
Rpim	0.041	0.997
Total number of observations	189018	11625
Number of reflections	12602	905
<I/σ(I)>	8.6	0.5
Completeness [%]	99.7
Redundancy	15	12.8
CC(1/2)	0.996	0.197

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)