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9xmj

A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases

Method: X-RAY DIFFRACTION D_max: 103.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9xmj
deposition_date	2025-11-10
last_revision	2026-04-29
title	A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases
keywords	IL-17; Autoimmune disease; Ligand efficiency; Fraction of sp3 carbon atoms, DNA BINDING PROTEIN; DNA BINDING PROTEIN
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	33.73 Å
rg_electron	33.00 Å
i0	391324000.00
molecular_weight	105030.0 kDa
excluded_volume	101010 Å³
envelope_volume	189100 Å³
shell_volume	47272 Å³
envelope_diameter	108.0 Å
shell_rg	40.31 Å
envelope_rg	32.24 Å
shape_rg	32.99 Å
total_rg	33.44 Å
total_atoms	7928
n_residues	964
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	103.6 Å
rg_real	33.53 Å
rg_real_error	0.87 Å
i0_real	3.9130e+08
i0_real_error	6.2530e+06
rg_reciprocal	33.65 Å
i0_reciprocal	391400000.0000
total_estimate	0.9010
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	48.5 Å
skewness	0.029
kurtosis	-0.563
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	43030000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.957

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Nuclear receptor ROR-gamma
formula_weight	29754.3 kDa
mutation	R469A,R473A
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,C,E,G
atom_count	8058

EAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPAGKLASLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSTETESPVGLSK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 polymer

description	Nuclear receptor corepressor 2
formula_weight	2600.0 kDa
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	B,D,F,H

TNMGLEAIIRKALMGKYDQWEE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 3 non-polymer

description	;(4~{S})-4-[3-chloranyl-4-(2,2-dimethylpropoxy)phenyl]-~{N},~{N},6-trimethyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide ;
formula_weight	379.9 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	124

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6. Citations (1)

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length_a	79.263 Å
length_b	72.157 Å
length_c	98.355 Å
angle_alpha	90.00 °
angle_beta	90.03 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.180 Å
resolution_low	49.177 Å
r_factor	—
r_work	0.1795
r_free	0.2179

fit	/app/data/saxs_computation/xm/9xmj/9xmj.fit
pddf	/app/data/pr_computation/xm/9xmj/9xmj.pr.out
profile	/app/data/saxs_computation/xm/9xmj/9xmj.dat

A Potent and Selective ROR gamma Inhibitor for the Treatment of Autoimmune Diseases

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

5. Entities & Polymer Info (4)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)