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9t0h

NCS-1 bound to a FDA-approved drug

Method: X-RAY DIFFRACTION D_max: 63.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9t0h
deposition_date	2025-10-17
title	NCS-1 bound to a FDA-approved drug
keywords	Complex, modulator, METAL BINDING PROTEIN; METAL 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	18.92 Å
rg_electron	17.78 Å
i0	7393970.00
molecular_weight	20538.0 kDa
excluded_volume	25901 Å³
envelope_volume	30408 Å³
shell_volume	14888 Å³
envelope_diameter	65.4 Å
shell_rg	23.19 Å
envelope_rg	18.15 Å
shape_rg	17.74 Å
total_rg	18.82 Å
total_atoms	2851
n_residues	166
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	63.0 Å
rg_real	18.91 Å
rg_real_error	0.47 Å
i0_real	7.3940e+06
i0_real_error	1.0360e+05
rg_reciprocal	18.92 Å
i0_reciprocal	7394000.0000
total_estimate	0.8134
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.7 Å
skewness	0.309
kurtosis	-0.338
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	969800.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.866; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Neuronal calcium sensor 1
formula_weight	19855.3 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B
atom_count	3084

NSKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDCPSGQLDAAGFQKIYKQFFPFGDPTKFATFVFNVFDENKDGRIEFSEFIQALSVTSRGTLDEKLRWAFKLYDLDNDGYITRNEMLDIVDAIYQMVGNTVELPEEENTPEKRVDRIFAMMDKNADGKLTLQEFQEGSK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	HEXAETHYLENE GLYCOL
formula_weight	282.3 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
formula_weight	504.6 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	ETHANOL
formula_weight	46.1 kDa
src_method	syn
entity_count	2

Entity 7 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	149

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6. Citations (1)

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length_a	45.327 Å
length_b	103.021 Å
length_c	76.294 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	orthorhombic

resolution	1.910 Å
resolution_low	38.150 Å
r_factor	0.2127
r_work	0.2104
r_free	0.2545

fit	/app/data/saxs_computation/t0/9t0h/9t0h.fit
pddf	/app/data/pr_computation/t0/9t0h/9t0h.pr.out
profile	/app/data/saxs_computation/t0/9t0h/9t0h.dat