← Back to search

9r2l

De novo designed N37 protein fold

Method: X-RAY DIFFRACTION D_max: 108.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9r2l
deposition_date	2025-04-30
title	De novo designed N37 protein fold
keywords	dark fold, de novo, unnatural, DE NOVO PROTEIN; DE NOVO PROTEIN
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	34.45 Å
rg_electron	33.57 Å
i0	245472000.00
molecular_weight	128400.0 kDa
excluded_volume	162080 Å³
envelope_volume	211580 Å³
shell_volume	51710 Å³
envelope_diameter	112.6 Å
shell_rg	41.02 Å
envelope_rg	33.08 Å
shape_rg	33.57 Å
total_rg	34.17 Å
total_atoms	9016
n_residues	1086
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

▼

3. P(r) Analysis (GNOM)

dmax	108.5 Å
rg_real	34.30 Å
rg_real_error	0.70 Å
i0_real	2.4550e+08
i0_real_error	3.9670e+06
rg_reciprocal	34.40 Å
i0_reciprocal	245500000.0000
total_estimate	0.6942
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	44.8 Å
skewness	0.183
kurtosis	-0.454
angular_range	— – 0.2300 Å⁻¹
current_alpha	0.0000
highest_alpha	96420000.0000
n_real_points	47
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.917; Stabil: 1.000; Sysdev: 0.122; Positv: 1.000; Valcen: 0.988; Smooth: 0.912

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (6)

Entity 1 polymer

description	N37
formula_weight	17235.3 kDa
src_method	man
entity_count	8

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H
atom_count	9529

MSVEVKVTQIDDETWKFKTTITKENGEKEEKESTITKEEVKESYESEEEYESTKERIRKKFEDLSEKEKYTLSNLVLAITKKLKELYEEYGAKEVKVTIEPINGKPLDKETKERIKESIEELLKEKGYDVKVELEGGSGGSHHHHHH

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli

Entity 2 non-polymer

description	ETHANOLAMINE
formula_weight	61.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	THIOCYANATE ION
formula_weight	58.1 kDa
src_method	syn
entity_count	8

Entity 5 non-polymer

description	POTASSIUM ION
formula_weight	39.1 kDa
src_method	syn
entity_count	5

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	513

▶

6. Citations (2)

▶

length_a	62.760 Å
length_b	66.840 Å
length_c	81.120 Å
angle_alpha	78.81 °
angle_beta	74.75 °
angle_gamma	62.56 °
z_pdb	8

space_group	P 1
int_tables_number	1
crystal_system	triclinic

resolution	2.200 Å
resolution_low	77.980 Å
r_factor	0.2009
r_work	0.1991
r_free	0.2318

fit	/app/data/saxs_computation/r2/9r2l/9r2l.fit
pddf	/app/data/pr_computation/r2/9r2l/9r2l.pr.out
profile	/app/data/saxs_computation/r2/9r2l/9r2l.dat