7IA6

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-0029835-001

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	2024-07-31
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92134
Spacegroup name	P 43 2 2
Unit cell lengths	42.791, 42.791, 216.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.790 - 2.042
R-factor	0.2329
Rwork	0.230
R-free	0.28240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5gpi
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.790	42.790	2.150
High resolution limit [Å]	2.040	6.460	2.040
Rmerge	0.422	0.073
Rmeas	0.431	0.075	15.625
Rpim	0.089	0.018	3.135
Total number of observations	316082	9707	47160
Number of reflections	13817
<I/σ(I)>	6.9	25.3	0.4
Completeness [%]	100.0	99.9	100
Redundancy	22.9	17.7	24.2
CC(1/2)	0.996	0.996	0.456

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)