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9ugp

Crystal structure of MCL-1 in complex with HRK BH3

Method: X-RAY DIFFRACTION D_max: 50.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ugp
deposition_date	2025-04-13
last_revision	2025-05-21
title	Crystal structure of MCL-1 in complex with HRK BH3
keywords	BCL-2 family, mitochondrial apoptosis, BH3 Mimetics, 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	16.78 Å
rg_electron	15.21 Å
i0	7542400.00
molecular_weight	19604.0 kDa
excluded_volume	24446 Å³
envelope_volume	27789 Å³
shell_volume	15097 Å³
envelope_diameter	52.2 Å
shell_rg	21.54 Å
envelope_rg	15.62 Å
shape_rg	15.18 Å
total_rg	16.43 Å
total_atoms	1380
n_residues	172
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	50.3 Å
rg_real	16.65 Å
rg_real_error	0.26 Å
i0_real	7.5420e+06
i0_real_error	8.4940e+04
rg_reciprocal	16.67 Å
i0_reciprocal	7542000.0000
total_estimate	0.8126
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.2 Å
skewness	0.050
kurtosis	-0.398
angular_range	— – 0.4750 Å⁻¹
current_alpha	0.0000
highest_alpha	1621000.0000
n_real_points	78
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 0.991; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.000

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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	17669.2 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1556

SMEDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVE

Source

organism	Homo sapiens
common_name	Human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 polymer

description	Activator of apoptosis harakiri
formula_weight	2816.2 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

SSAAQLTAARLKALGDELHQRTMWR

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	176

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6. Citations (1)

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length_a	45.044 Å
length_b	53.997 Å
length_c	68.344 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.390 Å
resolution_low	25.110 Å
r_factor	0.1728
r_work	0.1711
r_free	0.1966

fit	/app/data/saxs_computation/ug/9ugp/9ugp.fit
pddf	/app/data/pr_computation/ug/9ugp/9ugp.pr.out
profile	/app/data/saxs_computation/ug/9ugp/9ugp.dat

Crystal structure of MCL-1 in complex with HRK BH3

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)