Crystal structure of the B. licheniformis bacitacin sythetase 3 cis-E-COM-C domains

Method: X-RAY DIFFRACTION D_max: 118.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rde
deposition_date	2025-06-02
title	Crystal structure of the B. licheniformis bacitacin sythetase 3 cis-E-COM-C domains
keywords	nonribosomal peptide synthetase, NRPS, COM domain, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN
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	36.54 Å
rg_electron	36.07 Å
i0	144704000.00
molecular_weight	96251.0 kDa
excluded_volume	119940 Å³
envelope_volume	165420 Å³
shell_volume	38534 Å³
envelope_diameter	127.5 Å
shell_rg	42.12 Å
envelope_rg	35.50 Å
shape_rg	36.06 Å
total_rg	36.51 Å
total_atoms	6727
n_residues	807
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	118.8 Å
rg_real	36.64 Å
rg_real_error	0.93 Å
i0_real	1.4470e+08
i0_real_error	2.6820e+06
rg_reciprocal	36.58 Å
i0_reciprocal	144700000.0000
total_estimate	0.8898
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	38.7 Å
skewness	0.325
kurtosis	-0.589
angular_range	— – 0.2150 Å⁻¹
current_alpha	0.0000
highest_alpha	14260000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.918; Smooth: 0.852

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4. Crystallography & Experiment

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5. Entities & Polymer Info (1)

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6. Citations (1)

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length_a	147.749 Å
length_b	147.749 Å
length_c	66.500 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 41
int_tables_number	76
crystal_system	tetragonal

resolution	3.290 Å
resolution_low	49.420 Å
r_factor	0.2395
r_work	0.2372
r_free	0.2816

description	Bacitracin synthase 3
formula_weight	107455.2 kDa
ec_number	5.1.1.13,5.1.1.11
mutation	V4740L
src_method	man
entity_count	1

type	polypeptide(L)
strand_id	A
atom_count	6727

Crystal structure of the B. licheniformis bacitacin sythetase 3 cis-E-COM-C domains

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

5. Entities & Polymer Info (1)

Entity 1 polymer

Polymer

Source

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Bacillus licheniformis
ncbi_taxonomy_id	1402
host_organism	Escherichia coli

fit	/app/data/saxs_computation/rd/9rde/9rde.fit
pddf	/app/data/pr_computation/rd/9rde/9rde.pr.out
profile	/app/data/saxs_computation/rd/9rde/9rde.dat