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9qyv

MINPP1 from Bacteroides thetaiotaomicron Q276W mutant complex with myo-inositol hexakissulfate

Method: X-RAY DIFFRACTION D_max: 92.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qyv
deposition_date	2025-04-22
last_revision	2025-05-14
title	MINPP1 from Bacteroides thetaiotaomicron Q276W mutant complex with myo-inositol hexakissulfate
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	30.39 Å
rg_electron	29.45 Å
i0	139298000.00
molecular_weight	94184.0 kDa
excluded_volume	118040 Å³
envelope_volume	142720 Å³
shell_volume	39678 Å³
envelope_diameter	95.7 Å
shell_rg	37.38 Å
envelope_rg	29.34 Å
shape_rg	29.43 Å
total_rg	30.22 Å
total_atoms	6645
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	92.8 Å
rg_real	30.26 Å
rg_real_error	0.40 Å
i0_real	1.3930e+08
i0_real_error	1.8660e+06
rg_reciprocal	30.32 Å
i0_reciprocal	139300000.0000
total_estimate	0.9124
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	35.7 Å
skewness	0.141
kurtosis	-0.637
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0001
highest_alpha	31390000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.968; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.954

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Multiple inositol polyphosphate phosphatase 1
formula_weight	49261.5 kDa
ec_number	3.1.3.62,3.1.3.80
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7174

MGSSHHHHHHSSGLVPRGSHMQTKIQKYAGTAMPYPNRTDSSITFRDGMTPFYINHLGRHGARFPTSRKALDKVEKVLVSAQQENGLTSEGMALLSMIRRLSRLFDGQWGKLSKLGETEQEGIAGRMIRNYPQLFSNSAKIEAIATYVPRSINSMDAFLSCMIRHNPALQVQRSEGKQYNHILRFFDLNKSYVNYKEKGDWLPIYKAFVHKKISPVPIMKKFLLNPEQYLDKEAEEFVMALFSVAAILPDTSIPLNLEDLFTLDEWHRYWQTQNLRWYMSKSSAPVGKMLPVAIAWPLLSEFIRSAQEVISGKSDYQANFRFAHAETVIPFVSLMGIEKTDVQVCRPDSVSVYWKDYEISPMAANVQWLFYRDRDQRIWVKILLNEEAAALPISTACFPYYSWEKTRIFFNQRIEMAKKTLSVFNE

Source

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

Entity 2 non-polymer

description	D-MYO-INOSITOL-HEXASULPHATE
formula_weight	660.5 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	457

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6. Citations (1)

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length_a	52.311 Å
length_b	120.823 Å
length_c	75.719 Å
angle_alpha	90.00 °
angle_beta	107.63 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.900 Å
resolution_low	48.450 Å
r_factor	0.1721
r_work	0.1702
r_free	0.2085

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

MINPP1 from Bacteroides thetaiotaomicron Q276W mutant complex with myo-inositol hexakissulfate

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