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9qvq

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

Method: X-RAY DIFFRACTION D_max: 89.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qvq
deposition_date	2025-04-11
title	Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum in complex with PHBA (P2(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	29.17 Å
rg_electron	28.03 Å
i0	84491900.00
molecular_weight	72634.0 kDa
excluded_volume	90909 Å³
envelope_volume	114000 Å³
shell_volume	33441 Å³
envelope_diameter	94.6 Å
shell_rg	35.87 Å
envelope_rg	27.51 Å
shape_rg	27.99 Å
total_rg	28.93 Å
total_atoms	5131
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	89.6 Å
rg_real	29.06 Å
rg_real_error	0.62 Å
i0_real	8.4490e+07
i0_real_error	1.1810e+06
rg_reciprocal	29.11 Å
i0_reciprocal	84500000.0000
total_estimate	0.9144
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	39.8 Å
skewness	0.127
kurtosis	-0.627
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	35020000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.963; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.995

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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	37191.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5284

GSHMASMLLDTFQGYNCYSSALGEYAKQKNIDQVENIILSQWSFFFDEEQFYKNQWYTGAADGPVDVVLNEDLRNFANIEVLEHISSESQAIDEGRKVLEKHGLQIVLMDFYYMNSFNWKSLSRFNVTREHDPHFAVLTQINENSVHIIDPYYHHEENMSMEDFIKSRNSMTKQGKISFNSYEIFSNGTKKSNIKELLYYRFNRYLQEKMFGKITQFGQVVKKQLDNKDRKWAFTGYNCLNSVVYQHQNLINLQKKFSLEMPPNLQELLDNWALIRKKLFEYYSRGSYNTEEISNLICKVASSEEQFAQEVLKVL

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	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	153

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6. Citations (1)

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length_a	61.920 Å
length_b	59.800 Å
length_c	85.070 Å
angle_alpha	90.00 °
angle_beta	95.75 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.600 Å
resolution_low	30.000 Å
r_factor	0.1864
r_work	0.1848
r_free	0.2163

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

Crystal structure of the CtaG_H128A variant from Ruminiclostridium cellulolyticum in complex with PHBA (P2(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