← Back to search

9s2a

;X-ray structure of lysozyme obtained upon reaction with the dioxidovanadium(V) complex with thiophene-2-carboxylic acid (3-ethoxy-2-hydroxybenzylidene)hydrazide ;

Method: X-RAY DIFFRACTION D_max: 48.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9s2a
deposition_date	2025-07-21
title	;X-ray structure of lysozyme obtained upon reaction with the dioxidovanadium(V) complex with thiophene-2-carboxylic acid (3-ethoxy-2-hydroxybenzylidene)hydrazide ;
keywords	Vanadium compounds, protein metalation, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

▼

Download Data

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

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	15.09 Å
rg_electron	14.05 Å
i0	8946250.00
molecular_weight	14159.0 kDa
excluded_volume	13281 Å³
envelope_volume	20105 Å³
shell_volume	12252 Å³
envelope_diameter	50.5 Å
shell_rg	19.71 Å
envelope_rg	14.30 Å
shape_rg	14.01 Å
total_rg	14.91 Å
total_atoms	1050
n_residues	129
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	48.9 Å
rg_real	15.01 Å
rg_real_error	0.29 Å
i0_real	8.9460e+06
i0_real_error	1.0260e+05
rg_reciprocal	15.02 Å
i0_reciprocal	8946000.0000
total_estimate	0.8075
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	19.2 Å
skewness	0.232
kurtosis	-0.260
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	1507000.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.832; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (5)

Entity 1 polymer

description	Lysozyme C
formula_weight	14331.2 kDa
ec_number	3.2.1.17
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	AAA
atom_count	1177

KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL

Entity 2 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	;13-ethoxy-5-thiophen-2-yl-2,4$l^{3}-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),4,7,10,12-pentaene 3,3-dioxide ;
formula_weight	372.3 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	81

▶

6. Citations (1)

▶

length_a	76.570 Å
length_b	76.570 Å
length_c	36.730 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	1.370 Å
resolution_low	38.290 Å
r_factor	—
r_work	0.1951
r_free	0.2330

fit	/app/data/saxs_computation/s2/9s2a/9s2a.fit
pddf	/app/data/pr_computation/s2/9s2a/9s2a.pr.out
profile	/app/data/saxs_computation/s2/9s2a/9s2a.dat

;X-ray structure of lysozyme obtained upon reaction with the dioxidovanadium(V) complex with thiophene-2-carboxylic acid (3-ethoxy-2-hydroxybenzylidene)hydrazide ;

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