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9qac

Crystal structure of the SMARCA2 bromodomain bound to a fragment screening hit

Method: X-RAY DIFFRACTION D_max: 78.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qac
deposition_date	2025-02-28
title	Crystal structure of the SMARCA2 bromodomain bound to a fragment screening hit
keywords	bromodomain, fragment screening hit, GENE REGULATION; GENE REGULATION
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	24.78 Å
rg_electron	23.98 Å
i0	52449400.00
molecular_weight	37311.0 kDa
excluded_volume	35996 Å³
envelope_volume	66426 Å³
shell_volume	23704 Å³
envelope_diameter	82.1 Å
shell_rg	30.37 Å
envelope_rg	23.85 Å
shape_rg	23.96 Å
total_rg	24.65 Å
total_atoms	2823
n_residues	339
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	78.8 Å
rg_real	24.67 Å
rg_real_error	0.46 Å
i0_real	5.2450e+07
i0_real_error	7.3360e+05
rg_reciprocal	24.70 Å
i0_reciprocal	52450000.0000
total_estimate	0.9074
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.8 Å
skewness	0.146
kurtosis	-0.548
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	6893000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Probable global transcription activator SNF2L2
formula_weight	14380.5 kDa
ec_number	3.6.4.-
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	2849

SMAEKLSPNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRKPVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVLQSVFKSARQKIAKEEE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	methyl 2-azanyl-1~{H}-indole-3-carboxylate
formula_weight	190.2 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	26

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6. Citations (1)

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length_a	65.929 Å
length_b	65.929 Å
length_c	88.819 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	9

space_group	P 31
int_tables_number	144
crystal_system	—

resolution	2.070 Å
resolution_low	48.030 Å
r_factor	0.1890
r_work	0.1880
r_free	0.2200

fit	/app/data/saxs_computation/qa/9qac/9qac.fit
pddf	/app/data/pr_computation/qa/9qac/9qac.pr.out
profile	/app/data/saxs_computation/qa/9qac/9qac.dat

Crystal structure of the SMARCA2 bromodomain bound to a fragment screening hit

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