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1exa

;ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BMS270394. ;

Method: X-RAY DIFFRACTION D_max: 61.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1exa
deposition_date	2000-05-02
title	;ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BMS270394. ;
keywords	;enantiomer discrimination, retinoid ligand complexes, antiparallel alpha-helical sandwich fold, Structural Proteomics in Europe, SPINE, Structural Genomics, GENE REGULATION ;; GENE REGULATION
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	19.01 Å
rg_electron	17.85 Å
i0	12570600.00
molecular_weight	27507.0 kDa
excluded_volume	34912 Å³
envelope_volume	38972 Å³
shell_volume	18266 Å³
envelope_diameter	62.1 Å
shell_rg	24.04 Å
envelope_rg	18.16 Å
shape_rg	17.86 Å
total_rg	18.73 Å
total_atoms	1922
n_residues	236
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	61.2 Å
rg_real	18.92 Å
rg_real_error	0.37 Å
i0_real	1.2570e+07
i0_real_error	1.5210e+05
rg_reciprocal	18.94 Å
i0_reciprocal	12570000.0000
total_estimate	0.8129
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.8 Å
skewness	0.241
kurtosis	-0.329
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	2919000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.855; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	RETINOIC ACID RECEPTOR GAMMA-2
formula_weight	27890.5 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2317

DSYELSPQLEELITKVSKAHQETFPSLCQLGKYTTNSSADHRVQLDLGLWDKFSELATKCIIKIVEFAKRLPGFTGLSIADQITLLKAACLDILMLRICTRYTPEQDTMTFSDGLTLNRTQMHNAGFGPLTDLVFAFAGQLLPLEMDDTETGLLSAICLICGDRMDLEEPEKVDKLQEPLLEALRLYARRRRPSQPYMFPRMLMKITDLRGISTKGAERAITLKMEIPGPMPPLIREMLENPEMFE

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID
formula_weight	399.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DODECYL-ALPHA-D-MALTOSIDE
formula_weight	510.6 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	312

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6. Citations (3)

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length_a	59.672 Å
length_b	59.672 Å
length_c	155.545 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	1.590 Å
resolution_low	15.000 Å
r_factor	—
r_work	0.2090
r_free	0.2500

fit	/app/data/saxs_computation/ex/1exa/1exa.fit
pddf	/app/data/pr_computation/ex/1exa/1exa.pr.out
profile	/app/data/saxs_computation/ex/1exa/1exa.dat

;ENANTIOMER DISCRIMINATION ILLUSTRATED BY CRYSTAL STRUCTURES OF THE HUMAN RETINOIC ACID RECEPTOR HRARGAMMA LIGAND BINDING DOMAIN: THE COMPLEX WITH THE ACTIVE R-ENANTIOMER BMS270394. ;

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