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9rlw

Leishmania major N-myristoyltransferase in complex with azetidinopyrimidine inhibitor IMP-825

Method: X-RAY DIFFRACTION D_max: 77.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rlw
deposition_date	2025-06-17
last_revision	2026-05-27
title	Leishmania major N-myristoyltransferase in complex with azetidinopyrimidine inhibitor IMP-825
keywords	myristoylation, azetidinopyrimidine, Leishmania, inhibitor, TRANSFERASE; TRANSFERASE
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	23.17 Å
rg_electron	22.12 Å
i0	73558700.00
molecular_weight	45473.0 kDa
excluded_volume	44302 Å³
envelope_volume	71331 Å³
shell_volume	26563 Å³
envelope_diameter	78.8 Å
shell_rg	29.50 Å
envelope_rg	22.47 Å
shape_rg	22.09 Å
total_rg	22.83 Å
total_atoms	3447
n_residues	411
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	77.7 Å
rg_real	23.06 Å
rg_real_error	0.49 Å
i0_real	7.3560e+07
i0_real_error	9.1990e+05
rg_reciprocal	23.09 Å
i0_reciprocal	73560000.0000
total_estimate	0.7218
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	28.7 Å
skewness	0.215
kurtosis	-0.406
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	11620000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.822; Stabil: 1.000; Sysdev: 0.307; Positv: 1.000; Valcen: 1.000; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Glycylpeptide N-tetradecanoyltransferase
formula_weight	48195.8 kDa
ec_number	2.3.1.97
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4038

NPSNSDAAHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWTPNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDWHVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEPRHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPTPYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPKNSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFTYVVENDKKVTDFFSFYRIPSTVIGNSNYNLLNAAYVHYYAATSIPLHQLILDLLIVAHSRGFDVCNMVEILDNRSFVEQLKFGAGDGHLRYYFYNWAYPKIKPSQVALVML

Source

organism	Leishmania major
ncbi_taxonomy_id	5664
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-1-[5-chloranyl-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]azetidine-3-carboxamide
formula_weight	424.9 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	TETRADECANOYL-COA
formula_weight	977.9 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	389

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6. Citations (1)

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length_a	48.366 Å
length_b	91.721 Å
length_c	53.552 Å
angle_alpha	90.00 °
angle_beta	112.92 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.490 Å
resolution_low	49.323 Å
r_factor	—
r_work	0.1855
r_free	0.2269

fit	/app/data/saxs_computation/rl/9rlw/9rlw.fit
pddf	/app/data/pr_computation/rl/9rlw/9rlw.pr.out
profile	/app/data/saxs_computation/rl/9rlw/9rlw.dat