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9pw6

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8

Method: X-RAY DIFFRACTION D_max: 73.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9pw6
deposition_date	2025-08-04
last_revision	2025-09-17
title	Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8
keywords	Mcl-1, cancer, drug discovery, APOPTOSIS; APOPTOSIS
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	22.37 Å
rg_electron	21.81 Å
i0	41896400.00
molecular_weight	33311.0 kDa
excluded_volume	32050 Å³
envelope_volume	53506 Å³
shell_volume	20885 Å³
envelope_diameter	73.3 Å
shell_rg	27.89 Å
envelope_rg	21.72 Å
shape_rg	21.81 Å
total_rg	22.37 Å
total_atoms	2525
n_residues	301
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	73.2 Å
rg_real	22.37 Å
rg_real_error	0.56 Å
i0_real	4.1900e+07
i0_real_error	5.6510e+05
rg_reciprocal	22.37 Å
i0_reciprocal	41900000.0000
total_estimate	0.8913
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.3 Å
skewness	0.338
kurtosis	-0.475
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	9194000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Induced myeloid leukemia cell differentiation protein Mcl-1
formula_weight	17450.9 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2673

EEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	;7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid ;
formula_weight	770.7 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	148

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6. Citations (1)

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length_a	38.613 Å
length_b	87.678 Å
length_c	50.348 Å
angle_alpha	90.00 °
angle_beta	102.42 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.068 Å
resolution_low	28.386 Å
r_factor	—
r_work	0.1894
r_free	0.2582

fit	/app/data/saxs_computation/pw/9pw6/9pw6.fit
pddf	/app/data/pr_computation/pw/9pw6/9pw6.pr.out
profile	/app/data/saxs_computation/pw/9pw6/9pw6.dat

Myeloid cell leukemia-1 (Mcl-1) complexed with compound 8

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