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9w6v

Crystal structure of 11betaHSD1 in complex with compound 1

Method: X-RAY DIFFRACTION D_max: 238.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9w6v
deposition_date	2025-08-05
title	Crystal structure of 11betaHSD1 in complex with compound 1
keywords	Lipid metabolism, OXIDOREDUCTASE; OXIDOREDUCTASE
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	70.37 Å
rg_electron	71.49 Å
i0	2459080000.00
molecular_weight	276160.0 kDa
excluded_volume	268150 Å³
envelope_volume	558700 Å³
shell_volume	74653 Å³
envelope_diameter	261.8 Å
shell_rg	55.28 Å
envelope_rg	71.89 Å
shape_rg	71.45 Å
total_rg	71.28 Å
total_atoms	21292
n_residues	2633
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	238.5 Å
rg_real	71.15 Å
rg_real_error	2.75 Å
i0_real	2.4580e+09
i0_real_error	6.2200e+07
rg_reciprocal	67.12 Å
i0_reciprocal	2440000000.0000
total_estimate	0.7578
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	54.2 Å
skewness	0.692
kurtosis	-0.225
angular_range	— – 0.1100 Å⁻¹
current_alpha	0.0026
highest_alpha	42870000.0000
n_real_points	23
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.492; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.845; Smooth: 0.528

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	11-beta-hydroxysteroid dehydrogenase 1
formula_weight	26705.0 kDa
ec_number	1.1.1.146,1.1.1.201
src_method	man
entity_count	11

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H,I,J,K
atom_count	21292

SANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLL

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli B

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	11

Entity 3 non-polymer

description	3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine
formula_weight	271.4 kDa
src_method	syn
entity_count	11

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6. Citations (1)

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length_a	308.090 Å
length_b	99.370 Å
length_c	136.245 Å
angle_alpha	90.00 °
angle_beta	104.14 °
angle_gamma	90.00 °
z_pdb	44

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	3.200 Å
resolution_low	49.690 Å
r_factor	0.1940
r_work	0.1868
r_free	0.2580

fit	/app/data/saxs_computation/w6/9w6v/9w6v.fit
pddf	/app/data/pr_computation/w6/9w6v/9w6v.pr.out
profile	/app/data/saxs_computation/w6/9w6v/9w6v.dat

Crystal structure of 11betaHSD1 in complex with compound 1

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