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9v92

Crystal structure of the Pin1 and Frag61 complex

Method: X-RAY DIFFRACTION D_max: 56.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9v92
deposition_date	2025-05-30
last_revision	2025-08-27
title	Crystal structure of the Pin1 and Frag61 complex
keywords	Inhibitor, ISOMERASE; ISOMERASE
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	16.47 Å
rg_electron	15.49 Å
i0	11123700.00
molecular_weight	16056.0 kDa
excluded_volume	15210 Å³
envelope_volume	24543 Å³
shell_volume	13576 Å³
envelope_diameter	54.8 Å
shell_rg	21.02 Å
envelope_rg	15.81 Å
shape_rg	15.47 Å
total_rg	16.28 Å
total_atoms	1208
n_residues	147
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	56.0 Å
rg_real	16.39 Å
rg_real_error	0.32 Å
i0_real	1.1120e+07
i0_real_error	1.4120e+05
rg_reciprocal	16.40 Å
i0_reciprocal	11120000.0000
total_estimate	0.7158
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	20.1 Å
skewness	0.214
kurtosis	-0.416
angular_range	— – 0.4850 Å⁻¹
current_alpha	0.0000
highest_alpha	2389000.0000
n_real_points	79
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.817; Stabil: 1.000; Sysdev: 0.287; Positv: 1.000; Valcen: 0.996; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
formula_weight	18185.2 kDa
ec_number	5.2.1.8
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1308

MADEEKLPPGWEKAMSRSSGRVYYFNHITNASQWERPSGNSSSGGKNGQGEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE

Source

organism	Escherichia coli BL21(DE3)
ncbi_taxonomy_id	469008
host_organism	Homo sapiens

Entity 2 non-polymer

description	3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one
formula_weight	183.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL
formula_weight	370.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	100

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6. Citations (1)

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length_a	68.840 Å
length_b	68.840 Å
length_c	79.690 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	1.970 Å
resolution_low	27.920 Å
r_factor	0.2097
r_work	0.2070
r_free	0.2342

fit	/app/data/saxs_computation/v9/9v92/9v92.fit
pddf	/app/data/pr_computation/v9/9v92/9v92.pr.out
profile	/app/data/saxs_computation/v9/9v92/9v92.dat