Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z2242050769

entry_id	9qsp
deposition_date	2025-04-06
last_revision	2026-04-15
title	Crystal structure of Zika Virus NS2B-NS3 protease in complex with Z2242050769
keywords	serine protease, viral protein, bound fragment; VIRAL PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	17.05 Å
rg_electron	15.72 Å
i0	7893960.00
molecular_weight	20447.0 kDa
excluded_volume	25567 ų
envelope_volume	28926 ų
shell_volume	15306 ų
envelope_diameter	56.0 Å
shell_rg	21.88 Å
envelope_rg	16.17 Å
shape_rg	15.73 Å
total_rg	16.79 Å
total_atoms	2861
n_residues	189
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	55.6 Å
rg_real	16.95 Å
rg_real_error	0.33 Å
i0_real	7.8940e+06
i0_real_error	9.5840e+04
rg_reciprocal	16.96 Å
i0_reciprocal	7894000.0000
total_estimate	0.8054
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.9 Å
skewness	0.175
kurtosis	-0.356
angular_range	— – 0.4650 Å−1
current_alpha	0.0000
highest_alpha	2288000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.823; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

Unit Cell

length_a	42.920 Å
length_b	42.920 Å
length_c	215.780 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 43 2 2
int_tables_number	95
crystal_system	—

Refinement

resolution	1.400 Å
resolution_low	42.100 Å
r_factor	0.1968
r_work	0.1958
r_free	0.2162

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/qs/9qsp/pr_distribution.json
• pr_output /app/data/pr_computation/qs/9qsp/9qsp.pr.out
• pr_plot /app/data/visualization/pr_computation/qs/9qsp/9qsp_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/qs/9qsp/9qsp.dat
• saxs_fit /app/data/saxs_computation/qs/9qsp/9qsp.fit
• saxs_log /app/data/saxs_computation/qs/9qsp/9qsp.log
• saxs_plot /app/data/visualization/saxs_computation/qs/9qsp/9qsp_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/qs/9qsp/9qsp.fit
pddf	/app/data/pr_computation/qs/9qsp/9qsp.pr.out
profile	/app/data/saxs_computation/qs/9qsp/9qsp.dat