7I9T

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-0029045-001

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	2024-07-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92134
Spacegroup name	P 43 2 2
Unit cell lengths	42.714, 42.714, 217.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.910 - 2.666
R-factor	0.2371
Rwork	0.234
R-free	0.30240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5gpi
RMSD bond length	0.007
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.911	41.911	2.918
High resolution limit [Å]	2.666	8.593	2.666
Rmeas	0.657	0.209	1.921
Rpim	0.134	0.050	0.486
Total number of observations	106587	3831	3412
Number of reflections	4703
<I/σ(I)>	5.6	11.9	1.4
Completeness [%]	89.0	99.6	57.9
Redundancy	22.7	16.3	14.5
CC(1/2)	0.976	0.994	0.705

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)