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1ci9

DFP-INHIBITED ESTERASE ESTB FROM BURKHOLDERIA GLADIOLI

Method: X-RAY DIFFRACTION D_max: 102.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ci9
deposition_date	1999-04-08
title	DFP-INHIBITED ESTERASE ESTB FROM BURKHOLDERIA GLADIOLI
keywords	HYDROLASE, CABOXYLESTERASE; 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	30.11 Å
rg_electron	29.44 Å
i0	104790000.00
molecular_weight	80535.0 kDa
excluded_volume	100650 Å³
envelope_volume	120370 Å³
shell_volume	34388 Å³
envelope_diameter	106.6 Å
shell_rg	36.11 Å
envelope_rg	29.35 Å
shape_rg	29.47 Å
total_rg	29.94 Å
total_atoms	5690
n_residues	754
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	102.1 Å
rg_real	30.19 Å
rg_real_error	0.77 Å
i0_real	1.0480e+08
i0_real_error	1.6730e+06
rg_reciprocal	30.16 Å
i0_reciprocal	104800000.0000
total_estimate	0.8661
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.8 Å
skewness	0.413
kurtosis	-0.445
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	44610000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.779; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.948; Smooth: 0.971

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (CARBOXYLESTERASE)
formula_weight	41751.2 kDa
ec_number	3.1.1.1
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6261

MTAASLDPTAFSLDAASLAARLDAVFDQALRERRLVGAVAIVARHGEILYRRAQGLADREAGRPMREDTLFRLASVTKPIVALAVLRLVARGELALDAPVTRWLPEFRPRLADGSEPLVTIHHLLTHTSGLGYWLLEGAGSVYDRLGISDGIDLRDFDLDENLRRLASAPLSFAPGSGWQYSLALDVLGAVVERATGQPLAAAVDALVAQPLGMRDCGFVSAEPERFAVPYHDGQPEPVRMRDGIEVPLPEGHGAAVRFAPSRVFEPGAYPSGGAGMYGSADDVLRALEAIRANPGFLPETLADAARRDQAGVGAETRGPGWGFGYLSAVLDDPAAAGTPQHAGTLQWGGVYGHSWFVDRALGLSVLLLTNTAYEGMSGPLTIALRDAVYAR

Source

organism	Burkholderia gladioli
ncbi_taxonomy_id	28095
host_organism	Escherichia coli

Entity 2 non-polymer

description	DIISOPROPYL PHOSPHONATE
formula_weight	166.2 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	571

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6. Citations (2)

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length_a	83.444 Å
length_b	83.444 Å
length_c	194.576 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	1.800 Å
resolution_low	15.000 Å
r_factor	—
r_work	0.1759
r_free	0.2352

fit	/app/data/saxs_computation/ci/1ci9/1ci9.fit
pddf	/app/data/pr_computation/ci/1ci9/1ci9.pr.out
profile	/app/data/saxs_computation/ci/1ci9/1ci9.dat

DFP-INHIBITED ESTERASE ESTB FROM BURKHOLDERIA GLADIOLI

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