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13iq

E. coli DnaK bound to Telaprevir

Method: X-RAY DIFFRACTION D_max: 75.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13iq
deposition_date	2026-05-07
last_revision	2026-06-03
title	E. coli DnaK bound to Telaprevir
keywords	Complex, allosteric inhibition, DnaK, molecular chaperones, peptidomimetics, proteotoxic stress, CHAPERONE; CHAPERONE
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	20.28 Å
rg_electron	19.78 Å
i0	18958400.00
molecular_weight	21193.0 kDa
excluded_volume	19972 Å³
envelope_volume	34979 Å³
shell_volume	15712 Å³
envelope_diameter	80.4 Å
shell_rg	24.90 Å
envelope_rg	20.25 Å
shape_rg	19.76 Å
total_rg	20.38 Å
total_atoms	1585
n_residues	204
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	75.4 Å
rg_real	20.36 Å
rg_real_error	0.77 Å
i0_real	1.8960e+07
i0_real_error	2.8180e+05
rg_reciprocal	20.34 Å
i0_reciprocal	18960000.0000
total_estimate	0.7503
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	21.6 Å
skewness	0.465
kurtosis	-0.099
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	4293000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.654; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.787; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Chaperone protein DnaK
formula_weight	23042.9 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1652

VLLLDVTPLSLGIETMGGVMTTLIAKNTTIPTKHSQVFSTAEDNQSAVTIHVLQGERKRAADNKSLGQFNLDGINPAPRGMPQIEVTFDIDADGILHVSAKDKNSGKEQKITIKASSGLNEDEIQKMVRDAEANAEADRKFEELVQTRNQGDHLLHSTRKQVEEAGDKLPADDKTAIESALTALETALKGEDKAAIEAKMQELAQVSQKLME

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	TELAPREVIR, unbound form
formula_weight	679.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	7

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	57

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6. Citations (1)

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length_a	35.769 Å
length_b	93.304 Å
length_c	109.332 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	I 2 2 2
int_tables_number	23
crystal_system	orthorhombic

resolution	1.870 Å
resolution_low	34.000 Å
r_factor	0.2513
r_work	0.2504
r_free	0.2681

fit	/app/data/saxs_computation/3i/13iq/13iq.fit
pddf	/app/data/pr_computation/3i/13iq/13iq.pr.out
profile	/app/data/saxs_computation/3i/13iq/13iq.dat

E. coli DnaK bound to Telaprevir

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