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9qvl

Crystal structure of the CtaG_C11A variant from Ruminiclostridium cellulolyticum (P2(1)2(1)2(1)-small)

Method: X-RAY DIFFRACTION D_max: 65.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvl
deposition_date	2025-04-11
title	Crystal structure of the CtaG_C11A variant from Ruminiclostridium cellulolyticum (P2(1)2(1)2(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	21.26 Å
rg_electron	20.16 Å
i0	23645500.00
molecular_weight	37145.0 kDa
excluded_volume	46402 Å³
envelope_volume	54527 Å³
shell_volume	22279 Å³
envelope_diameter	67.1 Å
shell_rg	26.84 Å
envelope_rg	20.35 Å
shape_rg	20.11 Å
total_rg	21.17 Å
total_atoms	2617
n_residues	312
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	65.9 Å
rg_real	21.14 Å
rg_real_error	0.34 Å
i0_real	2.3650e+07
i0_real_error	2.9470e+05
rg_reciprocal	21.16 Å
i0_reciprocal	23650000.0000
total_estimate	0.9051
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.2 Å
skewness	0.171
kurtosis	-0.494
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	6069000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.974

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Butirosin biosynthesis protein H N-terminal domain-containing protein
formula_weight	37159.8 kDa
mutation	C11A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2775

GSHMASMLLDTFQGYNAYSSALGEYAKQKNIDQVENIILSQWSFFFDEEQFYKNQWYTGAADGPVDVVLNEDLRNFANIEVLEHISSESQAIDEGRKVLEKHGLQIVLMDFYYMNSFNWKSLSRFNVTREHDPHFAVLTQINENSVHIIDPYYHHEENMSMEDFIKSRNSMTKQGKISFNSYEIFSNGTKKSNIKELLYYRFNRYLQEKMFGKITQFGQVVKKQLDNKDRKWAFTGYNCLNSVVYQHQNLINLQKKFSLEMPPNLQELLDNWALIRKKLFEYYSRGSYNTEEISNLICKVASSEEQFAQEVLKVL

Source

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

Entity 2 non-polymer

description	NICKEL (II) ION
formula_weight	58.7 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	IMIDAZOLE
formula_weight	69.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
formula_weight	122.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	158

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6. Citations (1)

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length_a	60.770 Å
length_b	63.620 Å
length_c	83.810 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.500 Å
resolution_low	30.000 Å
r_factor	0.1858
r_work	0.1847
r_free	0.2060

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