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9zjq

Human KLK3 following acylation by CDD-3290

Method: X-RAY DIFFRACTION D_max: 60.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9zjq
deposition_date	2025-12-05
last_revision	2025-12-24
title	Human KLK3 following acylation by CDD-3290
keywords	Protease, inhibitor, fertility, contraception, cancer, HYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR
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	17.74 Å
rg_electron	16.89 Å
i0	23512300.00
molecular_weight	24674.0 kDa
excluded_volume	23816 Å³
envelope_volume	37675 Å³
shell_volume	18224 Å³
envelope_diameter	59.1 Å
shell_rg	23.52 Å
envelope_rg	17.23 Å
shape_rg	16.91 Å
total_rg	17.62 Å
total_atoms	1863
n_residues	241
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	60.3 Å
rg_real	17.62 Å
rg_real_error	0.39 Å
i0_real	2.3510e+07
i0_real_error	2.7230e+05
rg_reciprocal	17.63 Å
i0_reciprocal	23510000.0000
total_estimate	0.7810
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	21.7 Å
skewness	0.171
kurtosis	-0.371
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	7149000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.721; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Prostate-specific antigen
formula_weight	27731.7 kDa
ec_number	3.4.21.77
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1948

IVGGWECEKHSQPWQVLVASRGRAVCGGVLVHPQWVLTAAHCIRNKSVILLGRHSLFHPEDTGQVFQVSHSFPHPLYDMSLLKNRFLRPGDDSSHDLMLLRLSEPAELTDAVKVMDLPTQEPALGTTCYASGWGSIEPEEFLTPKKLQCVDLHVISNDVCAQVHPQKVTKFMLCAGRWTGGKSTCSGDSGGPLVCNGVLQGITSWGSEPCALPERPSLYTKVVHYRKWIKDTIVANPEFVEHHHHHHHH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	1H-1,3-benzimidazole-5-carbaldehyde
formula_weight	146.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	5

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	80

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6. Citations (1)

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length_a	48.081 Å
length_b	56.880 Å
length_c	105.243 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	2.200 Å
resolution_low	28.460 Å
r_factor	0.2004
r_work	0.1991
r_free	0.2317

fit	/app/data/saxs_computation/zj/9zjq/9zjq.fit
pddf	/app/data/pr_computation/zj/9zjq/9zjq.pr.out
profile	/app/data/saxs_computation/zj/9zjq/9zjq.dat

Human KLK3 following acylation by CDD-3290

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