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9rlr

PARP15 catalytic domain in complex with OUL499

Method: X-RAY DIFFRACTION D_max: 77.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rlr
deposition_date	2025-06-17
last_revision	2025-09-17
title	PARP15 catalytic domain in complex with OUL499
keywords	Inhibitor, Complex, ADP-ribosyltransferase, TRANSFERASE; TRANSFERASE
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	23.63 Å
rg_electron	22.47 Å
i0	36175700.00
molecular_weight	45729.0 kDa
excluded_volume	56950 Å³
envelope_volume	68910 Å³
shell_volume	25682 Å³
envelope_diameter	75.4 Å
shell_rg	29.59 Å
envelope_rg	22.57 Å
shape_rg	22.44 Å
total_rg	23.41 Å
total_atoms	6328
n_residues	394
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	77.5 Å
rg_real	23.60 Å
rg_real_error	0.46 Å
i0_real	3.6180e+07
i0_real_error	4.3140e+05
rg_reciprocal	23.61 Å
i0_reciprocal	36180000.0000
total_estimate	0.8848
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.9 Å
skewness	0.361
kurtosis	-0.210
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	8700000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.843; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.972

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Protein mono-ADP-ribosyltransferase PARP15
formula_weight	22967.8 kDa
ec_number	2.4.2.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6405

SMNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione
formula_weight	302.7 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	47

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6. Citations (1)

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length_a	45.730 Å
length_b	68.940 Å
length_c	160.010 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.600 Å
resolution_low	44.008 Å
r_factor	—
r_work	0.2312
r_free	0.2743

fit	/app/data/saxs_computation/rl/9rlr/9rlr.fit
pddf	/app/data/pr_computation/rl/9rlr/9rlr.pr.out
profile	/app/data/saxs_computation/rl/9rlr/9rlr.dat

PARP15 catalytic domain in complex with OUL499

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