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9qyz

MINPP1 from Bacteroides thetaiotaomicron A31Y mutant

Method: X-RAY DIFFRACTION D_max: 92.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qyz
deposition_date	2025-04-22
title	MINPP1 from Bacteroides thetaiotaomicron A31Y mutant
keywords	Histidine phosphatase, phytase, mutant, complex, HYDROLASE; HYDROLASE
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	30.49 Å
rg_electron	29.40 Å
i0	129871000.00
molecular_weight	92704.0 kDa
excluded_volume	117040 Å³
envelope_volume	141750 Å³
shell_volume	39354 Å³
envelope_diameter	95.6 Å
shell_rg	37.39 Å
envelope_rg	29.29 Å
shape_rg	29.37 Å
total_rg	30.24 Å
total_atoms	6533
n_residues	795
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	92.2 Å
rg_real	30.34 Å
rg_real_error	0.46 Å
i0_real	1.2990e+08
i0_real_error	1.7940e+06
rg_reciprocal	30.40 Å
i0_reciprocal	129900000.0000
total_estimate	0.9134
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	0
r_peak_primary	— Å
skewness	0.118
kurtosis	-0.660
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	27940000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.973; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.952

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Multiple inositol polyphosphate phosphatase 1
formula_weight	49295.5 kDa
ec_number	3.1.3.62,3.1.3.80
mutation	A31Y
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7173

MGSSHHHHHHSSGLVPRGSHMQTKIQKYAGTYMPYPNRTDSSITFRDGMTPFYINHLGRHGARFPTSRKALDKVEKVLVSAQQENGLTSEGMALLSMIRRLSRLFDGQWGKLSKLGETEQEGIAGRMIRNYPQLFSNSAKIEAIATYVPRSINSMDAFLSCMIRHNPALQVQRSEGKQYNHILRFFDLNKSYVNYKEKGDWLPIYKAFVHKKISPVPIMKKFLLNPEQYLDKEAEEFVMALFSVAAILPDTSIPLNLEDLFTLDEWHRYWQTQNLRQYMSKSSAPVGKMLPVAIAWPLLSEFIRSAQEVISGKSDYQANFRFAHAETVIPFVSLMGIEKTDVQVCRPDSVSVYWKDYEISPMAANVQWLFYRDRDQRIWVKILLNEEAAALPISTACFPYYSWEKTRIFFNQRIEMAKKTLSVFNE

Source

organism	Bacteroides thetaiotaomicron VPI-5482
ncbi_taxonomy_id	226186
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	438

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6. Citations (1)

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length_a	52.540 Å
length_b	115.120 Å
length_c	75.990 Å
angle_alpha	90.00 °
angle_beta	107.92 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.950 Å
resolution_low	61.230 Å
r_factor	0.1533
r_work	0.1517
r_free	0.1833

fit	/app/data/saxs_computation/qy/9qyz/9qyz.fit
pddf	/app/data/pr_computation/qy/9qyz/9qyz.pr.out
profile	/app/data/saxs_computation/qy/9qyz/9qyz.dat