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9rjl

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12)

Method: X-RAY DIFFRACTION D_max: 125.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rjl
deposition_date	2025-06-12
title	Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12)
keywords	InhA mycobacterium tuberculosis pyridomycin 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	38.36 Å
rg_electron	38.06 Å
i0	803703000.00
molecular_weight	153860.0 kDa
excluded_volume	148460 Å³
envelope_volume	264240 Å³
shell_volume	56991 Å³
envelope_diameter	130.3 Å
shell_rg	44.59 Å
envelope_rg	38.08 Å
shape_rg	38.06 Å
total_rg	38.33 Å
total_atoms	11646
n_residues	1547
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	125.6 Å
rg_real	38.36 Å
rg_real_error	1.18 Å
i0_real	8.0370e+08
i0_real_error	1.4010e+07
rg_reciprocal	38.36 Å
i0_reciprocal	803700000.0000
total_estimate	0.8921
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	39.8 Å
skewness	0.295
kurtosis	-0.567
angular_range	— – 0.2050 Å⁻¹
current_alpha	0.0000
highest_alpha	114100000.0000
n_real_points	42
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.901; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.895

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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	12954

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Source

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

Entity 2 non-polymer

description	;~{N}-[(2~{Z},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]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide ;
formula_weight	575.0 kDa
src_method	syn
entity_count	5

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1113

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6. Citations (1)

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length_a	99.800 Å
length_b	82.350 Å
length_c	187.760 Å
angle_alpha	90.00 °
angle_beta	95.67 °
angle_gamma	90.00 °
z_pdb	24

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.699 Å
resolution_low	63.390 Å
r_factor	0.1948
r_work	0.1937
r_free	0.2161

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

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative KV35a (compound 12)

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