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9qff

Structure of SOS1 in complex with compound 3

Method: X-RAY DIFFRACTION D_max: 95.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qff
deposition_date	2025-03-11
title	Structure of SOS1 in complex with compound 3
keywords	GEF, CYTOSOLIC PROTEIN; CYTOSOLIC 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	27.34 Å
rg_electron	27.11 Å
i0	74151300.00
molecular_weight	46204.0 kDa
excluded_volume	45240 Å³
envelope_volume	77440 Å³
shell_volume	25216 Å³
envelope_diameter	101.5 Å
shell_rg	32.65 Å
envelope_rg	27.23 Å
shape_rg	27.11 Å
total_rg	27.56 Å
total_atoms	3515
n_residues	442
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	95.4 Å
rg_real	27.55 Å
rg_real_error	0.82 Å
i0_real	7.4150e+07
i0_real_error	1.1520e+06
rg_reciprocal	27.49 Å
i0_reciprocal	74150000.0000
total_estimate	0.8377
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.3 Å
skewness	0.496
kurtosis	-0.373
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	10060000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.720; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.810; Smooth: 0.915

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Son of sevenless homolog 1
formula_weight	57376.6 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3585

GAMAEEQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEADRIAIENGDQPLSAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIARDNGPGHNITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEAHELSEDHYKKYLAKLRSINPPCVPFFGIYLTNILKTEEGNPEVLKRHGKELINFSKRRKVAEITGEIQQYQNQPYCLRVESDIKRFFENLNPMGNSMEKEFTDYLFNKSLEIEPRNPKPLPRFPKKYSYPLKSPGVRPSNPRPGT

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	3-[[3-(trifluoromethyl)phenyl]methyl]-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
formula_weight	340.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	70

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6. Citations (1)

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length_a	41.458 Å
length_b	84.691 Å
length_c	176.383 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.879 Å
resolution_low	88.190 Å
r_factor	0.2795
r_work	0.2782
r_free	0.3043

fit	/app/data/saxs_computation/qf/9qff/9qff.fit
pddf	/app/data/pr_computation/qf/9qff/9qff.pr.out
profile	/app/data/saxs_computation/qf/9qff/9qff.dat

Structure of SOS1 in complex with compound 3

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