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9rjh

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4)

Method: X-RAY DIFFRACTION D_max: 125.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rjh
deposition_date	2025-06-12
title	Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4)
keywords	InhA mycobacterium tuberculosis pyridomycin derivative KV26a complex inhibitor, OXIDOREDUCTASE; OXIDOREDUCTASE
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	38.33 Å
rg_electron	38.04 Å
i0	826962000.00
molecular_weight	156240.0 kDa
excluded_volume	150820 Å³
envelope_volume	264840 Å³
shell_volume	57247 Å³
envelope_diameter	128.5 Å
shell_rg	44.52 Å
envelope_rg	38.02 Å
shape_rg	38.03 Å
total_rg	38.30 Å
total_atoms	11831
n_residues	1584
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	125.7 Å
rg_real	38.33 Å
rg_real_error	1.07 Å
i0_real	8.2700e+08
i0_real_error	1.4920e+07
rg_reciprocal	38.33 Å
i0_reciprocal	827000000.0000
total_estimate	0.6694
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	39.9 Å
skewness	0.300
kurtosis	-0.556
angular_range	— – 0.2050 Å⁻¹
current_alpha	0.0000
highest_alpha	112400000.0000
n_real_points	42
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 0.035; Positv: 1.000; Valcen: 0.995; Smooth: 0.904

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Enoyl-[acyl-carrier-protein] reductase [NADH]
formula_weight	28837.1 kDa
ec_number	1.3.1.9
src_method	man
entity_count	6

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F
atom_count	13328

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Source

organism	Mycobacterium tuberculosis
ncbi_taxonomy_id	1773
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;~{N}-[(5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-2-oxidanyl-benzamide ;
formula_weight	539.6 kDa
src_method	syn
entity_count	5

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1268

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6. Citations (1)

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length_a	99.640 Å
length_b	82.290 Å
length_c	187.990 Å
angle_alpha	90.00 °
angle_beta	95.84 °
angle_gamma	90.00 °
z_pdb	24

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.712 Å
resolution_low	24.980 Å
r_factor	0.1761
r_work	0.1749
r_free	0.1980

fit	/app/data/saxs_computation/rj/9rjh/9rjh.fit
pddf	/app/data/pr_computation/rj/9rjh/9rjh.pr.out
profile	/app/data/saxs_computation/rj/9rjh/9rjh.dat

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin-derivative KV26a (compound 4)

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