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9rf2

;M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF5 ;

Method: X-RAY DIFFRACTION D_max: 57.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rf2
deposition_date	2025-06-04
title	;M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF5 ;
keywords	Rv0183, inhibitor, Monoacylglycerol lipase, HYDROLASE; HYDROLASE
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	18.17 Å
rg_electron	17.23 Å
i0	30919000.00
molecular_weight	28323.0 kDa
excluded_volume	27166 Å³
envelope_volume	41506 Å³
shell_volume	19556 Å³
envelope_diameter	57.4 Å
shell_rg	24.11 Å
envelope_rg	17.42 Å
shape_rg	17.19 Å
total_rg	17.99 Å
total_atoms	2151
n_residues	278
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	57.2 Å
rg_real	18.03 Å
rg_real_error	0.23 Å
i0_real	3.0920e+07
i0_real_error	3.5270e+05
rg_reciprocal	18.05 Å
i0_reciprocal	30920000.0000
total_estimate	0.7499
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.0 Å
skewness	0.056
kurtosis	-0.470
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	9051000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.849; Stabil: 1.000; Sysdev: 0.408; Positv: 1.000; Valcen: 0.976; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Monoacylglycerol lipase
formula_weight	33618.0 kDa
ec_number	3.1.1.23
mutation	K74A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2336

MSYYHHHHHHDYDIPTTENLYFQGAMGSMTTTRTERNFAGIGDVRIVYDVWTPDTAPQAVVVLAHGLGEHARRYDHVAQRLGAAGLVTYALDHRGHGRSGGARVLVRDISEYTADFDTLVGIATREYPGCKRIVLGHSMGGGIVFAYGVERPDNYDLMVLSAPAVAAQDLVSPVVAVAAKLLGVVVPGLPVQELDFTAISRDPEVVQAYNTDPLVHHGRVPAGIGRALLQVGETMPRRAPALTAPLLVLHGTDDRLIPIEGSRRLVECVGSADVQLKEYPGLYHEVFNEPERNQVLDDVVAWLTERL

Source

organism	Mycobacterium tuberculosis H37Rv
ncbi_taxonomy_id	83332
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3S)-3-oxidanylpyrrolidin-1-yl]methanone
formula_weight	380.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	[1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
formula_weight	380.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	62

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6. Citations (1)

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length_a	40.411 Å
length_b	82.784 Å
length_c	90.704 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 2 21 21
int_tables_number	18
crystal_system	—

resolution	1.600 Å
resolution_low	41.390 Å
r_factor	0.1902
r_work	0.1900
r_free	0.2031

fit	/app/data/saxs_computation/rf/9rf2/9rf2.fit
pddf	/app/data/pr_computation/rf/9rf2/9rf2.pr.out
profile	/app/data/saxs_computation/rf/9rf2/9rf2.dat