Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor

entry_id	9v6i
deposition_date	2025-05-27
last_revision	2026-06-10
title	Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain in complex with a covalent inhibitor
keywords	Human Pin1, Peptidyl-prolyl cis-trans isomerase, covalent inhibitor, ISOMERASE; ISOMERASE
method	X-RAY DIFFRACTION

rg_guinier	20.18 Å
rg_electron	19.48 Å
i0	24165900.00
molecular_weight	24375.0 kDa
excluded_volume	23108 ų
envelope_volume	38321 ų
shell_volume	16999 ų
envelope_diameter	65.3 Å
shell_rg	24.96 Å
envelope_rg	19.55 Å
shape_rg	19.46 Å
total_rg	20.09 Å
total_atoms	1837
n_residues	226
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	68.4 Å
rg_real	20.18 Å
rg_real_error	0.59 Å
i0_real	2.4170e+07
i0_real_error	3.0070e+05
rg_reciprocal	20.18 Å
i0_reciprocal	24170000.0000
total_estimate	0.8844
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.5 Å
skewness	0.318
kurtosis	-0.474
angular_range	— – 0.3950 Å−1
current_alpha	0.0000
highest_alpha	4410000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.854; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.955; Smooth: 0.986

Unit Cell

length_a	118.929 Å
length_b	36.415 Å
length_c	51.910 Å
angle_alpha	90.00 °
angle_beta	100.66 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	C 1 2 1
int_tables_number	5
crystal_system	monoclinic

Refinement

resolution	2.460 Å
resolution_low	34.770 Å
r_factor	0.2337
r_work	0.2323
r_free	0.2632

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/v6/9v6i/pr_distribution.json
• pr_output /app/data/pr_computation/v6/9v6i/9v6i.pr.out
• pr_plot /app/data/visualization/pr_computation/v6/9v6i/9v6i_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/v6/9v6i/9v6i.dat
• saxs_fit /app/data/saxs_computation/v6/9v6i/9v6i.fit
• saxs_log /app/data/saxs_computation/v6/9v6i/9v6i.log
• saxs_plot /app/data/visualization/saxs_computation/v6/9v6i/9v6i_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/v6/9v6i/9v6i.fit
pddf	/app/data/pr_computation/v6/9v6i/9v6i.pr.out
profile	/app/data/saxs_computation/v6/9v6i/9v6i.dat