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1be8

TRANS-CINNAMOYL-SUBTILISIN IN WATER

Method: X-RAY DIFFRACTION D_max: 52.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1be8
deposition_date	1998-05-20
title	TRANS-CINNAMOYL-SUBTILISIN IN WATER
keywords	SERINE PROTEASE, ORGANIC SOLVENT, ACYL-ENZYME; SERINE PROTEASE
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	17.85 Å
rg_electron	16.58 Å
i0	14010700.00
molecular_weight	27459.0 kDa
excluded_volume	34052 Å³
envelope_volume	37051 Å³
shell_volume	18183 Å³
envelope_diameter	53.7 Å
shell_rg	23.30 Å
envelope_rg	16.82 Å
shape_rg	16.59 Å
total_rg	17.54 Å
total_atoms	1931
n_residues	274
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	52.6 Å
rg_real	17.68 Å
rg_real_error	0.22 Å
i0_real	1.4010e+07
i0_real_error	1.3940e+05
rg_reciprocal	17.70 Å
i0_reciprocal	14010000.0000
total_estimate	0.9045
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	23.5 Å
skewness	0.014
kurtosis	-0.537
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4545000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.935; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.970; Smooth: 0.978

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	SUBTILISIN CARLSBERG
formula_weight	27306.2 kDa
ec_number	3.4.21.62
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2018

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVAAAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PHENYLETHYLENECARBOXYLIC ACID
formula_weight	148.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	87

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6. Citations (1)

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length_a	76.965 Å
length_b	55.039 Å
length_c	53.643 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	2.200 Å
resolution_low	14.000 Å
r_factor	0.1800
r_work	0.1800
r_free	0.2230

fit	/app/data/saxs_computation/be/1be8/1be8.fit
pddf	/app/data/pr_computation/be/1be8/1be8.pr.out
profile	/app/data/saxs_computation/be/1be8/1be8.dat

TRANS-CINNAMOYL-SUBTILISIN IN WATER

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