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9qd8

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a

Method: X-RAY DIFFRACTION D_max: 73.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qd8
deposition_date	2025-03-06
title	The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a
keywords	Inhibitor, complex, FKBP, 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	21.99 Å
rg_electron	20.88 Å
i0	12206500.00
molecular_weight	27720.0 kDa
excluded_volume	35266 Å³
envelope_volume	42342 Å³
shell_volume	17477 Å³
envelope_diameter	73.7 Å
shell_rg	26.49 Å
envelope_rg	20.84 Å
shape_rg	20.87 Å
total_rg	21.75 Å
total_atoms	3912
n_residues	256
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	73.7 Å
rg_real	22.01 Å
rg_real_error	0.55 Å
i0_real	1.2210e+07
i0_real_error	1.5760e+05
rg_reciprocal	22.01 Å
i0_reciprocal	12210000.0000
total_estimate	0.8756
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.1 Å
skewness	0.312
kurtosis	-0.556
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	2155000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.824; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.910; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Peptidyl-prolyl cis-trans isomerase FKBP5
formula_weight	14004.0 kDa
ec_number	5.2.1.8
mutation	A19T, C103A, C107I
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,A
atom_count	3973

GAPATVTEQGEDITSKKDRGVLKIVKRVGNGEETPMIGDKVYVHYKGKLSNGKKFDSSHDRNEPFVFSLGKGQVIKAWDIGVATMKKGEIAHLLIKPEYAYGSAGSLPKIPSNATLFFEIELLDFKGE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

Entity 2 non-polymer

description	;(2~{S},9~{S},12~{S})-2-cyclohexyl-19,22-dimethoxy-12-methyl-11,14,17-trioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(21),18(22),19-triene-3,10-dione ;
formula_weight	489.6 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	61

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6. Citations (1)

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length_a	48.919 Å
length_b	48.919 Å
length_c	196.163 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	2.050 Å
resolution_low	38.922 Å
r_factor	—
r_work	0.2107
r_free	0.2651

fit	/app/data/saxs_computation/qd/9qd8/9qd8.fit
pddf	/app/data/pr_computation/qd/9qd8/9qd8.pr.out
profile	/app/data/saxs_computation/qd/9qd8/9qd8.dat

The FK1 domain of FKBP51 in complex with the macrocyclic SAFit analog 29a

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