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1ex9

CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE

Method: X-RAY DIFFRACTION D_max: 59.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ex9
deposition_date	2000-05-02
title	CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE
keywords	Lipase, alpha-beta hydrolase fold, Pseudomonas, phosphonate inhibitor, 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	18.43 Å
rg_electron	17.56 Å
i0	16854700.00
molecular_weight	30733.0 kDa
excluded_volume	38333 Å³
envelope_volume	42607 Å³
shell_volume	19708 Å³
envelope_diameter	60.8 Å
shell_rg	24.42 Å
envelope_rg	17.94 Å
shape_rg	17.54 Å
total_rg	18.58 Å
total_atoms	2164
n_residues	285
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	59.7 Å
rg_real	18.30 Å
rg_real_error	0.31 Å
i0_real	1.6850e+07
i0_real_error	1.8550e+05
rg_reciprocal	18.32 Å
i0_reciprocal	16850000.0000
total_estimate	0.8015
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.139
kurtosis	-0.305
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	3461000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.809; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	LACTONIZING LIPASE
formula_weight	30160.5 kDa
ec_number	3.1.1.3
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2276

STYTQTKYPIVLAHGMLGFDNILGVDYWFGIPSALRRDGAQVYVTEVSQLDTSEVRGEQLLQQVEEIVALSGQPKVNLIGHSHGGPTIRYVAAVRPDLIASATSVGAPHKGSDTADFLRQIPPGSAGEAVLSGLVNSLGALISFLSSGSTGTQNSLGSLESLNSEGAARFNAKYPQGIPTSACGEGAYKVNGVSYYSWSGSSPLTNFLDPSDAFLGASSLTFKNGTANDGLVGTCSSHLGMVIRDNYRMNHLDEVNQVFGLTSLFETSPVSVYRQHANRLKNASL

Source

organism	Pseudomonas aeruginosa
ncbi_taxonomy_id	287
host_organism	Pseudomonas aeruginosa

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
formula_weight	578.8 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	112

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6. Citations (1)

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length_a	45.470 Å
length_b	50.963 Å
length_c	110.034 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.540 Å
resolution_low	28.550 Å
r_factor	0.1951
r_work	0.1951
r_free	0.2454

fit	/app/data/saxs_computation/ex/1ex9/1ex9.fit
pddf	/app/data/pr_computation/ex/1ex9/1ex9.pr.out
profile	/app/data/saxs_computation/ex/1ex9/1ex9.dat

CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE

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