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

Method: X-RAY DIFFRACTION D_max: 72.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1doc
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	21.54 Å
i0	36277800.00
molecular_weight	45484.0 kDa
excluded_volume	56497 Å³
envelope_volume	65836 Å³
shell_volume	25130 Å³
envelope_diameter	74.5 Å
shell_rg	28.75 Å
envelope_rg	21.82 Å
shape_rg	21.57 Å
total_rg	22.29 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	72.7 Å
rg_real	22.47 Å
rg_real_error	0.40 Å
i0_real	3.6280e+07
i0_real_error	4.3310e+05
rg_reciprocal	22.49 Å
i0_reciprocal	36280000.0000
total_estimate	0.8878
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.4 Å
skewness	0.320
kurtosis	-0.341
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	12950000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.859; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.962

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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	3399

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	3

Entity 3 non-polymer

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

Entity 4 non-polymer

description	P-HYDROXYBENZOIC ACID
formula_weight	138.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	208

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6. Citations (2)

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length_a	71.680 Å
length_b	146.720 Å
length_c	88.090 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	2.000 Å
resolution_low	15.000 Å
r_factor	0.1730
r_work	0.1730
r_free	—

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