Crystal structure of the SMARCA2 bromodomain bound to a tricyclic pyrimidoindolone inhibitor (compound 17)

entry_id	9qad
deposition_date	2025-02-28
title	Crystal structure of the SMARCA2 bromodomain bound to a tricyclic pyrimidoindolone inhibitor (compound 17)
keywords	bromodomain, fragment screening, structure-based inhibitor design, GENE REGULATION; GENE REGULATION
method	X-RAY DIFFRACTION

rg_guinier	24.68 Å
rg_electron	23.90 Å
i0	53738700.00
molecular_weight	37870.0 kDa
excluded_volume	36595 ų
envelope_volume	66812 ų
shell_volume	23965 ų
envelope_diameter	81.7 Å
shell_rg	30.11 Å
envelope_rg	23.75 Å
shape_rg	23.87 Å
total_rg	24.55 Å
total_atoms	2867
n_residues	342
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	79.2 Å
rg_real	24.57 Å
rg_real_error	0.48 Å
i0_real	5.3740e+07
i0_real_error	6.6460e+05
rg_reciprocal	24.60 Å
i0_reciprocal	53740000.0000
total_estimate	0.9060
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.7 Å
skewness	0.159
kurtosis	-0.536
angular_range	— – 0.3200 Å−1
current_alpha	0.0000
highest_alpha	6281000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.928; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.999

Unit Cell

length_a	64.023 Å
length_b	64.023 Å
length_c	88.985 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	9

Symmetry

space_group	P 31
int_tables_number	144
crystal_system	—

Refinement

resolution	2.080 Å
resolution_low	34.700 Å
r_factor	0.1980
r_work	0.1960
r_free	0.2450

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/qa/9qad/pr_distribution.json
• pr_output /app/data/pr_computation/qa/9qad/9qad.pr.out
• pr_plot /app/data/visualization/pr_computation/qa/9qad/9qad_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/qa/9qad/9qad.dat
• saxs_fit /app/data/saxs_computation/qa/9qad/9qad.fit
• saxs_log /app/data/saxs_computation/qa/9qad/9qad.log
• saxs_plot /app/data/visualization/saxs_computation/qa/9qad/9qad_saxs_profile.png

Curves (3)

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