Crystal Structure of de novo design FimH minibinder F7 complex

entry_id	9q1v
deposition_date	2025-08-14
last_revision	2025-09-17
title	Crystal Structure of de novo design FimH minibinder F7 complex
keywords	de novo design, multidrug-resistant, bacterial infections, Bacterial Adhesins, Miniprotein Inhibitors, DE NOVO PROTEIN; DE NOVO PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	26.23 Å
rg_electron	25.47 Å
i0	39857800.00
molecular_weight	48794.0 kDa
excluded_volume	60997 ų
envelope_volume	75239 ų
shell_volume	25375 ų
envelope_diameter	94.6 Å
shell_rg	31.64 Å
envelope_rg	25.48 Å
shape_rg	25.45 Å
total_rg	26.22 Å
total_atoms	3448
n_residues	465
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	91.2 Å
rg_real	26.27 Å
rg_real_error	0.88 Å
i0_real	3.9860e+07
i0_real_error	5.2270e+05
rg_reciprocal	26.26 Å
i0_reciprocal	39860000.0000
total_estimate	0.8684
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	33.4 Å
skewness	0.403
kurtosis	-0.131
angular_range	— – 0.3000 Å−1
current_alpha	0.0000
highest_alpha	9497000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.796; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.922; Smooth: 0.978

Unit Cell

length_a	50.967 Å
length_b	52.387 Å
length_c	72.865 Å
angle_alpha	90.00 °
angle_beta	101.80 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

Refinement

resolution	1.750 Å
resolution_low	42.220 Å
r_factor	0.2343
r_work	0.2330
r_free	0.2630

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/q1/9q1v/pr_distribution.json
• pr_output /app/data/pr_computation/q1/9q1v/9q1v.pr.out
• pr_plot /app/data/visualization/pr_computation/q1/9q1v/9q1v_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/q1/9q1v/9q1v.dat
• saxs_fit /app/data/saxs_computation/q1/9q1v/9q1v.fit
• saxs_log /app/data/saxs_computation/q1/9q1v/9q1v.log
• saxs_plot /app/data/visualization/saxs_computation/q1/9q1v/9q1v_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/q1/9q1v/9q1v.fit
pddf	/app/data/pr_computation/q1/9q1v/9q1v.pr.out
profile	/app/data/saxs_computation/q1/9q1v/9q1v.dat