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9qbu

Crystal structure of WRN in complex with (S)-27 (GSK5819992)

Method: X-RAY DIFFRACTION D_max: 101.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qbu
deposition_date	2025-03-03
last_revision	2026-03-11
title	Crystal structure of WRN in complex with (S)-27 (GSK5819992)
keywords	helicase, WRN, 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	31.53 Å
rg_electron	31.00 Å
i0	298668000.00
molecular_weight	91255.0 kDa
excluded_volume	87590 Å³
envelope_volume	154030 Å³
shell_volume	41655 Å³
envelope_diameter	110.7 Å
shell_rg	37.97 Å
envelope_rg	30.66 Å
shape_rg	30.98 Å
total_rg	31.45 Å
total_atoms	6870
n_residues	853
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	101.7 Å
rg_real	31.46 Å
rg_real_error	0.70 Å
i0_real	2.9870e+08
i0_real_error	4.6320e+06
rg_reciprocal	31.50 Å
i0_reciprocal	298700000.0000
total_estimate	0.8982
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	38.6 Å
skewness	0.276
kurtosis	-0.411
angular_range	— – 0.2500 Å⁻¹
current_alpha	0.0000
highest_alpha	39950000.0000
n_real_points	51
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.913; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.934

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	;Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN ;
formula_weight	50480.9 kDa
ec_number	3.1.-.-,5.6.2.4
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7063

NLGLPTKEEEEDDENEANEGEEDDDKDFLWPAPNEEQVTCLKMYFGHSSFKPVQWKVIHSVLEERRDNVAVMATGYGKSLCFQYPPVYVGKIGLVISPLISLMEDQVLQLKMSNIPACFLGSAQSENVLTDIKLGKYRIVYVTPEYCSGNMGLLQQLEADIGITLIAVDEAHCISEWGHDFRDSFRKLGSLKTALPMVPIVALTATASSSIREDIVRCLNLRNPQITCTGFDRPNLYLEVRRKTGNILQDLQPFLVKTSSHWEFEGPTIIYCPSRKMTQQVTGELRKLNLSCGTYHAGMSFSTRKDIHHRFVRDEIQCVIATIAFGMGINKADIRQVIHYGAPKDMESYYQEIGRAGRDGLQSSCHVLWAPADINLNRHLLTEIRNEKFRLYKLKMMAKMEKYLHSSRCRRQIILSHFEDKQVQKASLGIMGTEKCCDNCRSR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	1-[(2~{S})-2-(2-azaspiro[3.3]heptan-2-ylcarbonyl)-4-[2-[4-(trifluoromethyl)phenyl]ethanoyl]piperazin-1-yl]propan-1-one
formula_weight	451.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	178

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6. Citations (1)

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length_a	58.410 Å
length_b	57.933 Å
length_c	133.241 Å
angle_alpha	90.00 °
angle_beta	91.31 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.100 Å
resolution_low	58.390 Å
r_factor	0.1996
r_work	0.1970
r_free	0.2494

fit	/app/data/saxs_computation/qb/9qbu/9qbu.fit
pddf	/app/data/pr_computation/qb/9qbu/9qbu.pr.out
profile	/app/data/saxs_computation/qb/9qbu/9qbu.dat