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9qz3

MINPP1 from Bacteroides thetaiotaomicron T30I mutant complex with myo-inositol hexakissulfate

Method: X-RAY DIFFRACTION D_max: 91.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qz3
deposition_date	2025-04-22
last_revision	2025-05-14
title	MINPP1 from Bacteroides thetaiotaomicron T30I 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	30.26 Å
rg_electron	29.21 Å
i0	135897000.00
molecular_weight	93742.0 kDa
excluded_volume	117850 Å³
envelope_volume	141490 Å³
shell_volume	39533 Å³
envelope_diameter	94.7 Å
shell_rg	37.30 Å
envelope_rg	29.10 Å
shape_rg	29.18 Å
total_rg	30.04 Å
total_atoms	6612
n_residues	798
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	91.5 Å
rg_real	30.12 Å
rg_real_error	0.38 Å
i0_real	1.3590e+08
i0_real_error	1.9250e+06
rg_reciprocal	30.18 Å
i0_reciprocal	135900000.0000
total_estimate	0.9134
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	37.0 Å
skewness	0.118
kurtosis	-0.665
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0001
highest_alpha	34080000.0000
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 (3)

Entity 1 polymer

description	Multiple inositol polyphosphate phosphatase 1
formula_weight	49215.5 kDa
ec_number	3.1.3.62,3.1.3.80
mutation	T30I
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7180

MGSSHHHHHHSSGLVPRGSHMQTKIQKYAGIAMPYPNRTDSSITFRDGMTPFYINHLGRHGARFPTSRKALDKVEKVLVSAQQENGLTSEGMALLSMIRRLSRLFDGQWGKLSKLGETEQEGIAGRMIRNYPQLFSNSAKIEAIATYVPRSINSMDAFLSCMIRHNPALQVQRSEGKQYNHILRFFDLNKSYVNYKEKGDWLPIYKAFVHKKISPVPIMKKFLLNPEQYLDKEAEEFVMALFSVAAILPDTSIPLNLEDLFTLDEWHRYWQTQNLRQYMSKSSAPVGKMLPVAIAWPLLSEFIRSAQEVISGKSDYQANFRFAHAETVIPFVSLMGIEKTDVQVCRPDSVSVYWKDYEISPMAANVQWLFYRDRDQRIWVKILLNEEAAALPISTACFPYYSWEKTRIFFNQRIEMAKKTLSVFNE

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	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	496

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6. Citations (1)

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length_a	51.851 Å
length_b	114.166 Å
length_c	75.483 Å
angle_alpha	90.00 °
angle_beta	107.37 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.800 Å
resolution_low	60.930 Å
r_factor	0.1847
r_work	0.1832
r_free	0.2147

fit	/app/data/saxs_computation/qz/9qz3/9qz3.fit
pddf	/app/data/pr_computation/qz/9qz3/9qz3.pr.out
profile	/app/data/saxs_computation/qz/9qz3/9qz3.dat

MINPP1 from Bacteroides thetaiotaomicron T30I 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