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9rm6

Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0027808

Method: X-RAY DIFFRACTION D_max: 53.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rm6
deposition_date	2025-06-17
last_revision	2025-07-23
title	Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0027808
keywords	NS2B-NS3 protease, inhibitor, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	17.13 Å
rg_electron	15.85 Å
i0	8402630.00
molecular_weight	20992.0 kDa
excluded_volume	26145 Å³
envelope_volume	29942 Å³
shell_volume	15660 Å³
envelope_diameter	54.8 Å
shell_rg	22.03 Å
envelope_rg	16.24 Å
shape_rg	15.88 Å
total_rg	16.84 Å
total_atoms	2912
n_residues	194
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	53.9 Å
rg_real	17.02 Å
rg_real_error	0.24 Å
i0_real	8.4030e+06
i0_real_error	9.3310e+04
rg_reciprocal	17.03 Å
i0_reciprocal	8403000.0000
total_estimate	0.8932
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.0 Å
skewness	0.143
kurtosis	-0.415
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2278000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.876; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Serine protease subunit NS2B,Serine protease NS3
formula_weight	23167.1 kDa
ec_number	3.4.21.91,3.6.1.15,3.6.4.13
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3014

SMGKSVDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVEEMKEVKKGETTDGVYRVMTRRLLGSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKREEETPVE

Source

organism	Zika virus
ncbi_taxonomy_id	64320
host_organism	Escherichia coli

Entity 2 non-polymer

description	6-chloranyl-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-1~{H}-indazole-4-carboxamide
formula_weight	312.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	91

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6. Citations (1)

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length_a	42.218 Å
length_b	42.218 Å
length_c	218.039 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 43 2 2
int_tables_number	95
crystal_system	—

resolution	1.500 Å
resolution_low	42.254 Å
r_factor	—
r_work	0.1983
r_free	0.2277

fit	/app/data/saxs_computation/rm/9rm6/9rm6.fit
pddf	/app/data/pr_computation/rm/9rm6/9rm6.pr.out
profile	/app/data/saxs_computation/rm/9rm6/9rm6.dat