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1be6

TRANS-CINNAMOYL-SUBTILISIN IN ANHYDROUS ACETONITRILE

Method: X-RAY DIFFRACTION D_max: 54.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1be6
deposition_date	1998-05-20
title	TRANS-CINNAMOYL-SUBTILISIN IN ANHYDROUS ACETONITRILE
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	17.94 Å
rg_electron	16.68 Å
i0	14498000.00
molecular_weight	27951.0 kDa
excluded_volume	34664 Å³
envelope_volume	38086 Å³
shell_volume	18495 Å³
envelope_diameter	56.9 Å
shell_rg	23.49 Å
envelope_rg	17.02 Å
shape_rg	16.69 Å
total_rg	17.63 Å
total_atoms	1967
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	54.5 Å
rg_real	17.76 Å
rg_real_error	0.23 Å
i0_real	1.4500e+07
i0_real_error	1.6460e+05
rg_reciprocal	17.78 Å
i0_reciprocal	14500000.0000
total_estimate	0.8987
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.023
kurtosis	-0.525
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4806000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.904; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	2040

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 non-polymer

description	ACETONITRILE
formula_weight	41.1 kDa
src_method	syn
entity_count	12

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	73

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6. Citations (1)

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length_a	76.409 Å
length_b	55.261 Å
length_c	52.824 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	2.150 Å
resolution_low	8.000 Å
r_factor	0.1970
r_work	0.1970
r_free	0.2340

fit	/app/data/saxs_computation/be/1be6/1be6.fit
pddf	/app/data/pr_computation/be/1be6/1be6.pr.out
profile	/app/data/saxs_computation/be/1be6/1be6.dat

TRANS-CINNAMOYL-SUBTILISIN IN ANHYDROUS ACETONITRILE

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