SAXSdb — 1c7i

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1. Structure Basics

entry_id	1c7i
deposition_date	2000-02-21
title	THERMOPHYLIC PNB ESTERASE
keywords	ALPHA-BETA HYDROLASE, PNB ESTERASE, DIRECTED EVOLUTION, THERMOPHILE, 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	23.16 Å
rg_electron	21.83 Å
i0	45587000.00
molecular_weight	53539.0 kDa
excluded_volume	67358 Å³
envelope_volume	77555 Å³
shell_volume	28476 Å³
envelope_diameter	73.2 Å
shell_rg	29.77 Å
envelope_rg	22.12 Å
shape_rg	21.81 Å
total_rg	22.82 Å
total_atoms	3785
n_residues	483
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	72.4 Å
rg_real	23.01 Å
rg_real_error	0.37 Å
i0_real	4.5590e+07
i0_real_error	5.6230e+05
rg_reciprocal	23.05 Å
i0_reciprocal	45590000.0000
total_estimate	0.8972
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.9 Å
skewness	0.145
kurtosis	-0.443
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	15190000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.895; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (PARA-NITROBENZYL ESTERASE)
formula_weight	54223.9 kDa
ec_number	3.1.1.-
mutation	A56V, I60V, T73K, L144M, L313F, H322Y, A343V, M358V, Y370F, A400T, G412E, I437T, T459S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3988

MTHQIVTTQYGKVKGTTENGVHKWKGIPYAKPPVGQWRFKAPEPPEVWEDVLDATVYGPVCPQPSDLLSLSYKELPRQSEDCLYVNVFAPDTPSQNLPVMVWIHGGAFYLGAGSEPLYDGSKLAAQGEVIVVTLNYRLGPFGFMHLSSFDEAYSDNLGLLDQAAALKWVRENISAFGGDPDNVTVFGESAGGMSIAALLAMPAAKGLFQKAIMESGASRTMTKEQAASTAAAFLQVLGINESQLDRLHTVAAEDLLKAADQLRIAEKENIFQLFFQPALDPKTLPEEPEKSIAEGAASGIPLLIGTTRDEGYFFFTPDSDVYSQETLDAALEYLLGKPLAEKVADLYPRSLESQIHMVTDLLFWRPAVAFASAQSHYAPVWMYRFDWHPEKPPYNKAFHTLELPFVFGNLDELERMAKAEITDEVKQLSHTIQSAWTTFAKTGNPSTEAVNWPAYHEESRETVILDSEITIENDPESEKRQKLFPSKGE

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Escherichia coli

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	203

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6. Citations (1)

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length_a	66.068 Å
length_b	80.322 Å
length_c	100.252 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	2.000 Å
resolution_low	25.000 Å
r_factor	0.2030
r_work	0.2030
r_free	0.2450

fit	/app/data/saxs_computation/c7/1c7i/1c7i.fit
pddf	/app/data/pr_computation/c7/1c7i/1c7i.pr.out
profile	/app/data/saxs_computation/c7/1c7i/1c7i.dat

THERMOPHYLIC PNB ESTERASE

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