← Back to search

9uor

Crystal structure of IBV 3CL protease (3CLpro) in complex with compound 8

Method: X-RAY DIFFRACTION D_max: 80.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9uor
deposition_date	2025-04-26
title	Crystal structure of IBV 3CL protease (3CLpro) in complex with compound 8
keywords	Mpro, VIRAL PROTEIN-inhibitor complex, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	26.09 Å
rg_electron	25.20 Å
i0	132414000.00
molecular_weight	61104.0 kDa
excluded_volume	59303 Å³
envelope_volume	96672 Å³
shell_volume	31645 Å³
envelope_diameter	84.7 Å
shell_rg	32.67 Å
envelope_rg	25.25 Å
shape_rg	25.18 Å
total_rg	25.82 Å
total_atoms	4631
n_residues	604
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

▼

3. P(r) Analysis (GNOM)

dmax	80.9 Å
rg_real	25.96 Å
rg_real_error	0.44 Å
i0_real	1.3240e+08
i0_real_error	1.8380e+06
rg_reciprocal	26.00 Å
i0_reciprocal	132400000.0000
total_estimate	0.9096
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	34.5 Å
skewness	0.146
kurtosis	-0.551
angular_range	— – 0.3050 Å⁻¹
current_alpha	0.0000
highest_alpha	47500000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.943; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.995

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like proteinase
formula_weight	33498.9 kDa
ec_number	3.4.22.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5050

SGFKKLVSPSSAVEKCIVSVSYRGNNLNGLWLGDTIYCPRHVLGKFSGDQWNDVLNLANNHEFEVTTQHGVTLNVVSRRLKGAVLILQTAVANAETPKYKFIKANCGDSFTIACAYGGTVVGLYPVTMRSNGTIRASFLAGACGSVGFNIEKGVVNFFYMHHLELPNALHTGTDLMGEFYGGYVDEEVAQRVPPDNLVTNNIVAWLYAAIISVKESSFSLPKWLESTTVSVDDYNKWAGDNGFTPFSTSTAITKLSAITGVDVCKLLRTIMVKNSQWGGDPILGQYNFEDELTPESVFNQIGGVRLQ

Source

organism	Avian infectious bronchitis virus (strain Beaudette)
ncbi_taxonomy_id	11122
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;(2~{S})-2-[[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]amino]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide ;
formula_weight	478.5 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	419

▶

6. Citations (1)

▶

length_a	55.297 Å
length_b	94.690 Å
length_c	71.449 Å
angle_alpha	90.00 °
angle_beta	112.35 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.600 Å
resolution_low	34.330 Å
r_factor	0.2032
r_work	0.2019
r_free	0.2283

fit	/app/data/saxs_computation/uo/9uor/9uor.fit
pddf	/app/data/pr_computation/uo/9uor/9uor.pr.out
profile	/app/data/saxs_computation/uo/9uor/9uor.dat

Crystal structure of IBV 3CL protease (3CLpro) in complex with compound 8

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