SAXSdb — 1c7j

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1. Structure Basics

entry_id	1c7j
deposition_date	2000-02-21
title	PNB ESTERASE 56C8
keywords	ALPHA-BETA HYDROLASE, DIRECTED EVOLUTION, ORGANIC ACTIVITY, PNB ESTERASE, 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	23.35 Å
rg_electron	22.01 Å
i0	46343100.00
molecular_weight	53583.0 kDa
excluded_volume	67288 Å³
envelope_volume	78364 Å³
shell_volume	28599 Å³
envelope_diameter	74.5 Å
shell_rg	29.93 Å
envelope_rg	22.30 Å
shape_rg	21.99 Å
total_rg	23.01 Å
total_atoms	3785
n_residues	485
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	23.20 Å
rg_real_error	0.35 Å
i0_real	4.6340e+07
i0_real_error	5.5080e+05
rg_reciprocal	23.24 Å
i0_reciprocal	46340000.0000
total_estimate	0.9004
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	71.3 Å
skewness	0.148
kurtosis	-0.441
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	15310000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.907; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (PARA-NITROBENZYL ESTERASE)
formula_weight	53987.6 kDa
ec_number	3.1.1.-
mutation	I60V, L144M, P317S, H322R, L334S, M358V, Y370F,
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4055

MTHQIVTTQYGKVKGTTENGVHKWKGIPYAKPPVGQWRFKAPEPPEVWEDVLDATAYGPVCPQPSDLLSLSYTELPRQSEDCLYVNVFAPDTPSQNLPVMVWIHGGAFYLGAGSEPLYDGSKLAAQGEVIVVTLNYRLGPFGFMHLSSFDEAYSDNLGLLDQAAALKWVRENISAFGGDPDNVTVFGESAGGMSIAALLAMPAAKGLFQKAIMESGASRTMTKEQAASTAAAFLQVLGINESQLDRLHTVAAEDLLKAADQLRIAEKENIFQLFFQPALDPKTLPEEPEKSIAEGAASGIPLLIGTTRDEGYLFFTSDSDVRSQETLDAALEYSLGKPLAEKAADLYPRSLESQIHMVTDLLFWRPAVAFASAQSHYAPVWMYRFDWHPEKPPYNKAFHALELPFVFGNLDGLERMAKAEITDEVKQLSHTIQSAWITFAKTGNPSTEAVNWPAYHEETRETVILDSEITIENDPESEKRQKLFPSKGE

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	POTASSIUM ION
formula_weight	39.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	270

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6. Citations (1)

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length_a	67.507 Å
length_b	81.833 Å
length_c	98.837 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	1.600 Å
resolution_low	25.000 Å
r_factor	0.2140
r_work	0.2140
r_free	0.2280

fit	/app/data/saxs_computation/c7/1c7j/1c7j.fit
pddf	/app/data/pr_computation/c7/1c7j/1c7j.pr.out
profile	/app/data/saxs_computation/c7/1c7j/1c7j.dat

PNB ESTERASE 56C8

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