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13xu

PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z1231609616

Method: X-RAY DIFFRACTION D_max: 71.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13xu
deposition_date	2026-03-06
last_revision	2026-03-18
title	PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3Dpol in complex with Z1231609616
keywords	SGC - Diamond I04-1 fragment screening, PanDDA, XChemExplorer, RNA-dependent RNA polymerase, TRANSFERASE; TRANSFERASE
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	24.05 Å
rg_electron	23.11 Å
i0	86361200.00
molecular_weight	49451.0 kDa
excluded_volume	48255 Å³
envelope_volume	83580 Å³
shell_volume	29368 Å³
envelope_diameter	74.5 Å
shell_rg	30.82 Å
envelope_rg	22.97 Å
shape_rg	23.09 Å
total_rg	23.80 Å
total_atoms	3743
n_residues	457
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	71.6 Å
rg_real	23.85 Å
rg_real_error	0.40 Å
i0_real	8.6360e+07
i0_real_error	1.1430e+06
rg_reciprocal	23.90 Å
i0_reciprocal	86360000.0000
total_estimate	0.9092
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.5 Å
skewness	0.028
kurtosis	-0.579
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	20490000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.946; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	3Dpol RNA Dependent RNA Polymerase
formula_weight	52958.3 kDa
ec_number	3.4.22.29,3.6.1.15,3.4.22.28,2.7.7.48
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4064

GEIVSNEKSGVCINAPAKTKLQPSVFHQVFEGSKEPAVLNSKDPRLKTDFEEAIFSKYTGNKIMLMDEYMEEAVDHYVGCLEPLDISVDPIPLESAMYGMDGLEALDLTTSAGFPYLLQGKKKRDIFNRHTRDTTEMTKMLEKYGVDLPFVTFVKDELRSKEKVEKGKSRLIEASSLNDSVAMRVAFGNLYATFHSNPGTATGSAVGCDPDIFWSKIPILLDGEIFAFDYTGYDASLSPVWFACLKKVLIKLGYTHQTSFIDYLCHSVHLYKDRKYIVNGGMPSGSSGTSIFNTMINNIIIRTLLIRVYKGIDLDQFKMIAYGDDVIASYPHKIDPALLAEAGKHYGLVMTPADKGTSFVDTNWENVTFLKRYFRADDQYPFLIHPVMPMKEIHESIRWTKDPRNTQDHVRSLCYLAWHNGEEAYNEFCRKIRSVPVGRALTLPAYSSLRRKWLDSFGSSGHHHHHH

Source

organism	enterovirus D68
ncbi_taxonomy_id	42789
host_organism	Escherichia coli

Entity 2 non-polymer

description	ISOPROPYL ALCOHOL
formula_weight	60.1 kDa
src_method	syn
entity_count	16

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	5-chloro-N-cyclopropylpyridine-2-carboxamide
formula_weight	196.6 kDa
src_method	syn
entity_count	2

Entity 6 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	321

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6. Citations (1)

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length_a	55.477 Å
length_b	83.574 Å
length_c	58.932 Å
angle_alpha	90.00 °
angle_beta	108.39 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.340 Å
resolution_low	46.520 Å
r_factor	0.1865
r_work	0.1852
r_free	0.2106

fit	/app/data/saxs_computation/3x/13xu/13xu.fit
pddf	/app/data/pr_computation/3x/13xu/13xu.pr.out
profile	/app/data/saxs_computation/3x/13xu/13xu.dat