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9r02

Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography

Method: X-RAY DIFFRACTION D_max: 99.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r02
deposition_date	2025-04-24
last_revision	2026-05-06
title	Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography
keywords	Inhibitor, fragment, SSX, serial crystallography, HYDROLASE; HYDROLASE
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	29.46 Å
rg_electron	28.88 Å
i0	59660000.00
molecular_weight	61506.0 kDa
excluded_volume	77397 Å³
envelope_volume	95687 Å³
shell_volume	28728 Å³
envelope_diameter	104.0 Å
shell_rg	34.66 Å
envelope_rg	28.83 Å
shape_rg	28.86 Å
total_rg	29.51 Å
total_atoms	4318
n_residues	546
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	99.2 Å
rg_real	29.62 Å
rg_real_error	1.09 Å
i0_real	5.9660e+07
i0_real_error	9.2990e+05
rg_reciprocal	29.55 Å
i0_reciprocal	59660000.0000
total_estimate	0.5961
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	27.6 Å
skewness	0.452
kurtosis	-0.475
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	18920000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.742; Stabil: 0.991; Sysdev: 0.218; Positv: 1.000; Valcen: 0.892; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Bifunctional epoxide hydrolase 2
formula_weight	62002.7 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4529

GMTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	2-pyridin-3-yl-1~{H}-benzimidazole
formula_weight	195.2 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	179

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6. Citations (1)

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length_a	94.550 Å
length_b	94.550 Å
length_c	247.190 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 65 2 2
int_tables_number	179
crystal_system	—

resolution	2.020 Å
resolution_low	38.870 Å
r_factor	0.1961
r_work	0.1949
r_free	0.2169

fit	/app/data/saxs_computation/r0/9r02/9r02.fit
pddf	/app/data/pr_computation/r0/9r02/9r02.pr.out
profile	/app/data/saxs_computation/r0/9r02/9r02.dat

Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography

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