Crystal structure of an inactive form of NS2B-NS3 Protease

entry_id	9wa5
deposition_date	2025-08-11
last_revision	2026-04-15
title	Crystal structure of an inactive form of NS2B-NS3 Protease
keywords	Zika virus, viral protease, NS2B-NS3, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	21.99 Å
rg_electron	21.21 Å
i0	21573400.00
molecular_weight	35208.0 kDa
excluded_volume	44042 ų
envelope_volume	53763 ų
shell_volume	21481 ų
envelope_diameter	80.8 Å
shell_rg	27.44 Å
envelope_rg	21.57 Å
shape_rg	21.21 Å
total_rg	22.05 Å
total_atoms	2476
n_residues	325
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	78.5 Å
rg_real	21.99 Å
rg_real_error	0.54 Å
i0_real	2.1570e+07
i0_real_error	2.9530e+05
rg_reciprocal	21.99 Å
i0_reciprocal	21570000.0000
total_estimate	0.8468
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.379
kurtosis	-0.265
angular_range	— – 0.3600 Å−1
current_alpha	0.0000
highest_alpha	8204000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.712; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.881; Smooth: 0.985

Unit Cell

length_a	55.221 Å
length_b	55.221 Å
length_c	251.523 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

Symmetry

space_group	P 41 21 2
int_tables_number	92
crystal_system	tetragonal

Refinement

resolution	2.400 Å
resolution_low	41.490 Å
r_factor	0.2289
r_work	0.2275
r_free	0.2422

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/wa/9wa5/pr_distribution.json
• pr_output /app/data/pr_computation/wa/9wa5/9wa5.pr.out
• pr_plot /app/data/visualization/pr_computation/wa/9wa5/9wa5_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/wa/9wa5/9wa5.dat
• saxs_fit /app/data/saxs_computation/wa/9wa5/9wa5.fit
• saxs_log /app/data/saxs_computation/wa/9wa5/9wa5.log
• saxs_plot /app/data/visualization/saxs_computation/wa/9wa5/9wa5_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/wa/9wa5/9wa5.fit
pddf	/app/data/pr_computation/wa/9wa5/9wa5.pr.out
profile	/app/data/saxs_computation/wa/9wa5/9wa5.dat