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9qhb

Crystal structure of 16-repeat CTPR protein with eliminated coordination sites

Method: X-RAY DIFFRACTION D_max: 85.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qhb
deposition_date	2025-03-14
title	Crystal structure of 16-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	25.54 Å
rg_electron	25.07 Å
i0	18157900.00
molecular_weight	33615.0 kDa
excluded_volume	42148 Å³
envelope_volume	52389 Å³
shell_volume	18470 Å³
envelope_diameter	87.1 Å
shell_rg	30.79 Å
envelope_rg	24.75 Å
shape_rg	25.06 Å
total_rg	25.78 Å
total_atoms	2379
n_residues	272
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	85.6 Å
rg_real	25.70 Å
rg_real_error	0.70 Å
i0_real	1.8160e+07
i0_real_error	2.4040e+05
rg_reciprocal	25.65 Å
i0_reciprocal	18160000.0000
total_estimate	0.8608
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	20.7 Å
skewness	0.389
kurtosis	-0.536
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	2036000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.711; Smooth: 0.906

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Engineered tetratricopeptide repeat protein
formula_weight	66509.1 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2419

GAMGSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYLKAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAWYNLGNAYYKQGDYDEAIEYYQKALELDPRSAEAKQNLGNAKQKQG

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	7

Entity 3 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	9

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	40

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6. Citations (1)

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length_a	68.955 Å
length_b	68.955 Å
length_c	148.210 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	1.970 Å
resolution_low	59.720 Å
r_factor	0.1973
r_work	0.1948
r_free	0.2431

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