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1ew9

ALKALINE PHOSPHATASE (E.C. 3.1.3.1) COMPLEX WITH MERCAPTOMETHYL PHOSPHONATE

Method: X-RAY DIFFRACTION D_max: 99.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ew9
deposition_date	2000-04-24
title	ALKALINE PHOSPHATASE (E.C. 3.1.3.1) COMPLEX WITH MERCAPTOMETHYL PHOSPHONATE
keywords	enzyme-inhibitor 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	28.34 Å
rg_electron	27.78 Å
i0	155015000.00
molecular_weight	94786.0 kDa
excluded_volume	116770 Å³
envelope_volume	133670 Å³
shell_volume	39427 Å³
envelope_diameter	103.3 Å
shell_rg	35.89 Å
envelope_rg	28.12 Å
shape_rg	27.80 Å
total_rg	28.39 Å
total_atoms	6634
n_residues	898
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	99.6 Å
rg_real	28.38 Å
rg_real_error	0.93 Å
i0_real	1.5500e+08
i0_real_error	2.6050e+06
rg_reciprocal	28.37 Å
i0_reciprocal	155000000.0000
total_estimate	0.8460
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	33.8 Å
skewness	0.500
kurtosis	0.075
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	38590000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.676; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	ALKALINE PHOSPHATASE
formula_weight	47094.4 kDa
ec_number	3.1.3.1
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7193

TPEMPVLENRAAQGDITAPGGARRLTGDQTAALRDSLSDKPAKNIILLIGDGMGDSEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDYVTDSAASATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQDATPAALVAHVTSRKCYGPSATSEKCPGNALEKGGKGSITEQLLNARADVTLGGGAKTFAETATAGEWQGKTLREQAQARGYQLVSDAASLNSVTEANQQKPLLGLFADGNMPVRWLGPKATYHGNIDKPAVTCTPNPQRNDSVPTLAQMTDKAIELLSKNEKGFFLQVEGASIDKQDHAANPCGQIGETVDLDEAVQRALEFAKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVMVMSYGNSEEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGLK

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	6

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	MERCAPTOMETHYL PHOSPHONATE
formula_weight	126.1 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	557

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6. Citations (3)

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length_a	194.830 Å
length_b	167.100 Å
length_c	76.670 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 2 2 2
int_tables_number	23
crystal_system	—

resolution	2.000 Å
resolution_low	12.000 Å
r_factor	0.1810
r_work	0.1750
r_free	0.2290

fit	/app/data/saxs_computation/ew/1ew9/1ew9.fit
pddf	/app/data/pr_computation/ew/1ew9/1ew9.pr.out
profile	/app/data/saxs_computation/ew/1ew9/1ew9.dat