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9rjg

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1)

Method: X-RAY DIFFRACTION D_max: 126.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rjg
deposition_date	2025-06-12
title	Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1)
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	38.53 Å
rg_electron	38.12 Å
i0	409998000.00
molecular_weight	166770.0 kDa
excluded_volume	209480 Å³
envelope_volume	264400 Å³
shell_volume	57079 Å³
envelope_diameter	130.8 Å
shell_rg	44.51 Å
envelope_rg	38.06 Å
shape_rg	38.13 Å
total_rg	38.47 Å
total_atoms	11735
n_residues	1559
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	126.1 Å
rg_real	38.52 Å
rg_real_error	0.99 Å
i0_real	4.1000e+08
i0_real_error	6.6010e+06
rg_reciprocal	38.53 Å
i0_reciprocal	410000000.0000
total_estimate	0.8922
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	40.0 Å
skewness	0.291
kurtosis	-0.574
angular_range	— – 0.2050 Å⁻¹
current_alpha	0.0000
highest_alpha	130800000.0000
n_real_points	42
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.904

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

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	13037

GSHMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL

Source

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

Entity 2 non-polymer

description	Pyridomycin
formula_weight	540.6 kDa
src_method	syn
entity_count	6

Entity 3 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1118

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6. Citations (1)

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length_a	100.230 Å
length_b	82.500 Å
length_c	188.410 Å
angle_alpha	90.00 °
angle_beta	95.89 °
angle_gamma	90.00 °
z_pdb	24

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.711 Å
resolution_low	62.470 Å
r_factor	0.1736
r_work	0.1724
r_free	0.1944

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

Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin (compound 1)

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