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9rhw

;M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF1 ;

Method: X-RAY DIFFRACTION D_max: 57.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rhw
deposition_date	2025-06-10
title	;M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF1 ;
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	18.55 Å
rg_electron	17.41 Å
i0	17063700.00
molecular_weight	31152.0 kDa
excluded_volume	38887 Å³
envelope_volume	42818 Å³
shell_volume	19927 Å³
envelope_diameter	57.7 Å
shell_rg	24.33 Å
envelope_rg	17.63 Å
shape_rg	17.44 Å
total_rg	18.29 Å
total_atoms	4352
n_residues	279
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	57.8 Å
rg_real	18.39 Å
rg_real_error	0.23 Å
i0_real	1.7060e+07
i0_real_error	1.7930e+05
rg_reciprocal	18.41 Å
i0_reciprocal	17060000.0000
total_estimate	0.8871
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.018
kurtosis	-0.480
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	5823000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.853; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.997

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Monoacylglycerol lipase
formula_weight	33676.1 kDa
ec_number	3.1.1.23
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5314

MSYYHHHHHHDYDIPTTENLYFQGAMGSMTTTRTERNFAGIGDVRIVYDVWTPDTAPQAVVVLAHGLGEHARRYDHVAQRLGAAGLVTYALDHRGHGRSGGKRVLVRDISEYTADFDTLVGIATREYPGCKRIVLGHSMGGGIVFAYGVERPDNYDLMVLSAPAVAAQDLVSPVVAVAAKLLGVVVPGLPVQELDFTAISRDPEVVQAYNTDPLVHHGRVPAGIGRALLQVGETMPRRAPALTAPLLVLHGTDDRLIPIEGSRRLVECVGSADVQLKEYPGLYHEVFNEPERNQVLDDVVAWLTERL

Source

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

Entity 2 non-polymer

description	[5-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone
formula_weight	397.9 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	nat
entity_count	2

Entity 5 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	ETHANOL
formula_weight	46.1 kDa
src_method	syn
entity_count	3

Entity 7 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	nat
entity_count	1

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	277

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6. Citations (1)

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length_a	40.485 Å
length_b	82.535 Å
length_c	90.591 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	1.250 Å
resolution_low	45.300 Å
r_factor	0.1398
r_work	0.1390
r_free	0.1549

fit	/app/data/saxs_computation/rh/9rhw/9rhw.fit
pddf	/app/data/pr_computation/rh/9rhw/9rhw.pr.out
profile	/app/data/saxs_computation/rh/9rhw/9rhw.dat