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9zfq

Tulane virus protease complexed with rupintrivir

Method: X-RAY DIFFRACTION D_max: 49.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9zfq
deposition_date	2025-12-01
title	Tulane virus protease complexed with rupintrivir
keywords	Viral protease inhibitor complex, 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	15.75 Å
rg_electron	14.65 Å
i0	5807520.00
molecular_weight	18062.0 kDa
excluded_volume	22926 Å³
envelope_volume	24964 Å³
shell_volume	14137 Å³
envelope_diameter	49.8 Å
shell_rg	20.78 Å
envelope_rg	15.03 Å
shape_rg	14.64 Å
total_rg	15.86 Å
total_atoms	1269
n_residues	170
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	49.2 Å
rg_real	15.64 Å
rg_real_error	0.25 Å
i0_real	5.8080e+06
i0_real_error	5.9040e+04
rg_reciprocal	15.65 Å
i0_reciprocal	5808000.0000
total_estimate	0.8924
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	48.6 Å
skewness	0.115
kurtosis	-0.425
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	1685000.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.876; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.977

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like protease
formula_weight	18304.1 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1400

GPGGYVCSFVFPATSGGVKKGCATQISGSKFLTATHVAKSCDKIRGLPFKIIKIDGELCLVDVPGVKSQTKLEVSFPAIGDVVNLCPSRGSQRPNIPVVVRSIGNTNIAGKFLNVFTGTVVAAGKKSDGLGSEPGDCGSPYLKFVNGKPTLVGIHTAGSYTTNQVAGLVIPSRFNLE

Source

organism	Tulane virus
ncbi_taxonomy_id	512169
host_organism	Escherichia coli B

Entity 2 non-polymer

description	;4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER ;
formula_weight	600.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	131

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6. Citations (1)

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length_a	38.792 Å
length_b	50.482 Å
length_c	91.813 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 2 21 21
int_tables_number	18
crystal_system	orthorhombic

resolution	1.900 Å
resolution_low	45.910 Å
r_factor	0.1802
r_work	0.1781
r_free	0.2127

fit	/app/data/saxs_computation/zf/9zfq/9zfq.fit
pddf	/app/data/pr_computation/zf/9zfq/9zfq.pr.out
profile	/app/data/saxs_computation/zf/9zfq/9zfq.dat

Tulane virus protease complexed with rupintrivir

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction