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9qzr

Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography

Method: X-RAY DIFFRACTION D_max: 98.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qzr
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	28.89 Å
i0	59968500.00
molecular_weight	61691.0 kDa
excluded_volume	77666 Å³
envelope_volume	96391 Å³
shell_volume	28850 Å³
envelope_diameter	106.2 Å
shell_rg	34.77 Å
envelope_rg	28.94 Å
shape_rg	28.87 Å
total_rg	29.56 Å
total_atoms	4330
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	98.7 Å
rg_real	29.61 Å
rg_real_error	0.84 Å
i0_real	5.9970e+07
i0_real_error	8.8440e+05
rg_reciprocal	29.55 Å
i0_reciprocal	59970000.0000
total_estimate	0.7849
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.4 Å
skewness	0.447
kurtosis	-0.481
angular_range	— – 0.2700 Å⁻¹
current_alpha	0.0000
highest_alpha	19100000.0000
n_real_points	55
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.768; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.895; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

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	4560

GMTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
formula_weight	199.2 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	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	222

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6. Citations (1)

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length_a	94.500 Å
length_b	94.500 Å
length_c	247.550 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	1.850 Å
resolution_low	26.760 Å
r_factor	0.1930
r_work	0.1920
r_free	0.2130

fit	/app/data/saxs_computation/qz/9qzr/9qzr.fit
pddf	/app/data/pr_computation/qz/9qzr/9qzr.pr.out
profile	/app/data/saxs_computation/qz/9qzr/9qzr.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