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9qvs

Crystal structure of the CtaG_D144N variant from Ruminiclostridium cellulolyticum (P2(1)-small)

Method: X-RAY DIFFRACTION D_max: 65.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvs
deposition_date	2025-04-11
title	Crystal structure of the CtaG_D144N 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	21.02 Å
rg_electron	19.93 Å
i0	22408300.00
molecular_weight	36464.0 kDa
excluded_volume	45700 Å³
envelope_volume	52847 Å³
shell_volume	21904 Å³
envelope_diameter	65.8 Å
shell_rg	26.68 Å
envelope_rg	20.15 Å
shape_rg	19.89 Å
total_rg	20.95 Å
total_atoms	2576
n_residues	308
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	65.2 Å
rg_real	20.92 Å
rg_real_error	0.33 Å
i0_real	2.2410e+07
i0_real_error	2.7370e+05
rg_reciprocal	20.94 Å
i0_reciprocal	22410000.0000
total_estimate	0.9061
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.208
kurtosis	-0.474
angular_range	— – 0.3800 Å⁻¹
current_alpha	0.0000
highest_alpha	7938000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.929; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Butirosin biosynthesis protein H N-terminal domain-containing protein
formula_weight	37190.8 kDa
mutation	D144N
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2695

GSHMASMLLDTFQGYNCYSSALGEYAKQKNIDQVENIILSQWSFFFDEEQFYKNQWYTGAADGPVDVVLNEDLRNFANIEVLEHISSESQAIDEGRKVLEKHGLQIVLMDFYYMNSFNWKSLSRFNVTREHDPHFAVLTQINENSVHIINPYYHHEENMSMEDFIKSRNSMTKQGKISFNSYEIFSNGTKKSNIKELLYYRFNRYLQEKMFGKITQFGQVVKKQLDNKDRKWAFTGYNCLNSVVYQHQNLINLQKKFSLEMPPNLQELLDNWALIRKKLFEYYSRGSYNTEEISNLICKVASSEEQFAQEVLKVL

Source

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

Entity 2 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	119

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6. Citations (1)

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length_a	46.610 Å
length_b	60.280 Å
length_c	54.840 Å
angle_alpha	90.00 °
angle_beta	108.76 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.450 Å
resolution_low	30.000 Å
r_factor	0.1574
r_work	0.1561
r_free	0.1825

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

Crystal structure of the CtaG_D144N 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