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9qvr

Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum in complex with PHBA (P2(1)2(1)2(1)-medium)

Method: X-RAY DIFFRACTION D_max: 84.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvr
deposition_date	2025-04-11
title	Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum in complex with PHBA (P2(1)2(1)2(1)-medium)
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	27.60 Å
rg_electron	26.75 Å
i0	84669400.00
molecular_weight	72633.0 kDa
excluded_volume	90994 Å³
envelope_volume	109790 Å³
shell_volume	33724 Å³
envelope_diameter	86.7 Å
shell_rg	34.63 Å
envelope_rg	26.67 Å
shape_rg	26.72 Å
total_rg	27.68 Å
total_atoms	5132
n_residues	612
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	84.3 Å
rg_real	27.49 Å
rg_real_error	0.49 Å
i0_real	8.4670e+07
i0_real_error	1.0890e+06
rg_reciprocal	27.53 Å
i0_reciprocal	84670000.0000
total_estimate	0.9089
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	34.0 Å
skewness	0.217
kurtosis	-0.525
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	41730000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.962; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.926

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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	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5377

GSHMASMLLDTFQGYNCYSSALGEYAKQKNIDQVENIILSQWSFFFDEEQFYKNQWYTGAADGPVDVVLNEDLRNFANIEVLEHISSESQAIDEGRKVLEKHGLQIVLMDFYYMNSFNWKSLSRFNVTREHDPAFAVLTQINENSVHIIDPYYHHEENMSMEDFIKSRNSMTKQGKISFNSYEIFSNGTKKSNIKELLYYRFNRYLQEKMFGKITQFGQVVKKQLDNKDRKWAFTGYNCLNSVVYQHQNLINLQKKFSLEMPPNLQELLDNWALIRKKLFEYYSRGSYNTEEISNLICKVASSEEQFAQEVLKVL

Source

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

Entity 2 non-polymer

description	P-HYDROXYBENZALDEHYDE
formula_weight	122.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	245

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6. Citations (1)

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length_a	59.690 Å
length_b	99.670 Å
length_c	100.740 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.700 Å
resolution_low	30.000 Å
r_factor	0.2041
r_work	0.2026
r_free	0.2294

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

Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum in complex with PHBA (P2(1)2(1)2(1)-medium)

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