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1doe

THE MOBIL FLAVIN OF 4-OH BENZOATE HYDROXYLASE: MOTION OF A PROSTHETIC GROUP REGULATES CATALYSIS

Method: X-RAY DIFFRACTION D_max: 74.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1doe
deposition_date	1994-09-06
title	THE MOBIL FLAVIN OF 4-OH BENZOATE HYDROXYLASE: MOTION OF A PROSTHETIC GROUP REGULATES CATALYSIS
keywords	OXIDOREDUCTASE; OXIDOREDUCTASE
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	22.53 Å
rg_electron	21.53 Å
i0	36037400.00
molecular_weight	45420.0 kDa
excluded_volume	56480 Å³
envelope_volume	65725 Å³
shell_volume	25147 Å³
envelope_diameter	74.5 Å
shell_rg	28.70 Å
envelope_rg	21.76 Å
shape_rg	21.55 Å
total_rg	22.30 Å
total_atoms	3191
n_residues	394
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	74.0 Å
rg_real	22.47 Å
rg_real_error	0.42 Å
i0_real	3.6040e+07
i0_real_error	4.8550e+05
rg_reciprocal	22.49 Å
i0_reciprocal	36040000.0000
total_estimate	0.8843
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.8 Å
skewness	0.316
kurtosis	-0.349
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	13320000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.832; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	P-HYDROXYBENZOATE HYDROXYLASE
formula_weight	44382.5 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3382

MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENYVGLPYEEIE

Source

organism	Pseudomonas aeruginosa
ncbi_taxonomy_id	287

Entity 2 non-polymer

description	BROMIDE ION
formula_weight	79.9 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	2,4-DIHYDROXYBENZOIC ACID
formula_weight	154.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	168

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6. Citations (2)

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length_a	71.900 Å
length_b	146.440 Å
length_c	88.250 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	2.300 Å
resolution_low	15.000 Å
r_factor	0.1640
r_work	0.1640
r_free	—

fit	/app/data/saxs_computation/do/1doe/1doe.fit
pddf	/app/data/pr_computation/do/1doe/1doe.pr.out
profile	/app/data/saxs_computation/do/1doe/1doe.dat