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9qhc

Crystal structure of 8-repeat CTPR protein with eliminated coordination sites

Method: X-RAY DIFFRACTION D_max: 154.4 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qhc
deposition_date	2025-03-14
title	Crystal structure of 8-repeat CTPR protein with eliminated coordination sites
keywords	crystal engineering, protein engineering, DE NOVO PROTEIN; DE NOVO 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	35.54 Å
rg_electron	36.24 Å
i0	66412000.00
molecular_weight	65328.0 kDa
excluded_volume	81617 Å³
envelope_volume	120320 Å³
shell_volume	30605 Å³
envelope_diameter	160.8 Å
shell_rg	37.56 Å
envelope_rg	37.54 Å
shape_rg	36.20 Å
total_rg	36.48 Å
total_atoms	4649
n_residues	552
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	154.4 Å
rg_real	35.99 Å
rg_real_error	3.05 Å
i0_real	6.6410e+07
i0_real_error	1.3070e+06
rg_reciprocal	35.70 Å
i0_reciprocal	66390000.0000
total_estimate	0.7282
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	41.2 Å
skewness	0.701
kurtosis	0.624
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	3395000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.355; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.410; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Engineered tetratricopeptide repeat protein
formula_weight	34250.2 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4654

GAMGSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAKQNLGNAKQKQG

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	5

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6. Citations (1)

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length_a	79.260 Å
length_b	134.185 Å
length_c	78.096 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.880 Å
resolution_low	67.180 Å
r_factor	0.2119
r_work	0.2055
r_free	0.3383

fit	/app/data/saxs_computation/qh/9qhc/9qhc.fit
pddf	/app/data/pr_computation/qh/9qhc/9qhc.pr.out
profile	/app/data/saxs_computation/qh/9qhc/9qhc.dat

Crystal structure of 8-repeat CTPR protein with eliminated coordination sites

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