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9qvo

Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum (P2(1)-small)

Method: X-RAY DIFFRACTION D_max: 65.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvo
deposition_date	2025-04-11
title	Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum (P2(1)-small)
keywords	Amide Bond Formation; Antibiotics; Biosynthesis; Carrier proteins; Enzymes, Nonribosomal Peptide Synthetases, LIGASE; LIGASE
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	21.15 Å
rg_electron	20.06 Å
i0	22684000.00
molecular_weight	36418.0 kDa
excluded_volume	45517 Å³
envelope_volume	53364 Å³
shell_volume	22008 Å³
envelope_diameter	65.7 Å
shell_rg	26.71 Å
envelope_rg	20.22 Å
shape_rg	20.01 Å
total_rg	21.06 Å
total_atoms	2571
n_residues	307
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	65.0 Å
rg_real	21.05 Å
rg_real_error	0.28 Å
i0_real	2.2680e+07
i0_real_error	2.8080e+05
rg_reciprocal	21.07 Å
i0_reciprocal	22680000.0000
total_estimate	0.9086
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	24.8 Å
skewness	0.196
kurtosis	-0.495
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	8611000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Butirosin biosynthesis protein H N-terminal domain-containing protein
formula_weight	37124.8 kDa
mutation	H128A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2618

GSHMASMLLDTFQGYNCYSSALGEYAKQKNIDQVENIILSQWSFFFDEEQFYKNQWYTGAADGPVDVVLNEDLRNFANIEVLEHISSESQAIDEGRKVLEKHGLQIVLMDFYYMNSFNWKSLSRFNVTREHDPAFAVLTQINENSVHIIDPYYHHEENMSMEDFIKSRNSMTKQGKISFNSYEIFSNGTKKSNIKELLYYRFNRYLQEKMFGKITQFGQVVKKQLDNKDRKWAFTGYNCLNSVVYQHQNLINLQKKFSLEMPPNLQELLDNWALIRKKLFEYYSRGSYNTEEISNLICKVASSEEQFAQEVLKVL

Source

organism	Ruminiclostridium cellulolyticum
ncbi_taxonomy_id	1521
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CARBONATE ION
formula_weight	60.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	47

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6. Citations (1)

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length_a	46.780 Å
length_b	60.740 Å
length_c	54.960 Å
angle_alpha	90.00 °
angle_beta	108.62 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	30.000 Å
r_factor	0.1839
r_work	0.1817
r_free	0.2264

fit	/app/data/saxs_computation/qv/9qvo/9qvo.fit
pddf	/app/data/pr_computation/qv/9qvo/9qvo.pr.out
profile	/app/data/saxs_computation/qv/9qvo/9qvo.dat

Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum (P2(1)-small)

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