Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL

entry_id	9rgg
deposition_date	2025-06-06
title	Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL
keywords	crystallographic fragment screening, NS2B-NS3 Zika protease, ECBL-96 fragment library, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	23.56 Å
rg_electron	22.55 Å
i0	29837100.00
molecular_weight	41643.0 kDa
excluded_volume	52012 ų
envelope_volume	63566 ų
shell_volume	23488 ų
envelope_diameter	80.2 Å
shell_rg	29.28 Å
envelope_rg	22.85 Å
shape_rg	22.55 Å
total_rg	23.41 Å
total_atoms	5805
n_residues	385
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	77.3 Å
rg_real	23.52 Å
rg_real_error	0.44 Å
i0_real	2.9840e+07
i0_real_error	3.9330e+05
rg_reciprocal	23.53 Å
i0_reciprocal	29840000.0000
total_estimate	0.8952
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.6 Å
skewness	0.288
kurtosis	-0.452
angular_range	— – 0.3350 Å−1
current_alpha	0.0000
highest_alpha	9239000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.988

Unit Cell

length_a	60.410 Å
length_b	60.410 Å
length_c	214.410 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

Symmetry

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

Refinement

resolution	1.580 Å
resolution_low	40.090 Å
r_factor	0.1836
r_work	0.1826
r_free	0.2083

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/rg/9rgg/pr_distribution.json
• pr_output /app/data/pr_computation/rg/9rgg/9rgg.pr.out
• pr_plot /app/data/visualization/pr_computation/rg/9rgg/9rgg_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/rg/9rgg/9rgg.dat
• saxs_fit /app/data/saxs_computation/rg/9rgg/9rgg.fit
• saxs_log /app/data/saxs_computation/rg/9rgg/9rgg.log
• saxs_plot /app/data/visualization/saxs_computation/rg/9rgg/9rgg_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/rg/9rgg/9rgg.fit
pddf	/app/data/pr_computation/rg/9rgg/9rgg.pr.out
profile	/app/data/saxs_computation/rg/9rgg/9rgg.dat