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1bh6

SUBTILISIN DY IN COMPLEX WITH THE SYNTHETIC INHIBITOR N-BENZYLOXYCARBONYL-ALA-PRO-PHE-CHLOROMETHYL KETONE

Method: X-RAY DIFFRACTION D_max: 55.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bh6
deposition_date	1998-06-15
title	SUBTILISIN DY IN COMPLEX WITH THE SYNTHETIC INHIBITOR N-BENZYLOXYCARBONYL-ALA-PRO-PHE-CHLOROMETHYL KETONE
keywords	HYDROLASE, SUBTILISIN, PROTEIN DEGRADATION; 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	17.83 Å
rg_electron	16.52 Å
i0	14147800.00
molecular_weight	28011.0 kDa
excluded_volume	34919 Å³
envelope_volume	37163 Å³
shell_volume	18262 Å³
envelope_diameter	54.2 Å
shell_rg	23.31 Å
envelope_rg	16.76 Å
shape_rg	16.52 Å
total_rg	17.51 Å
total_atoms	1971
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	55.6 Å
rg_real	17.66 Å
rg_real_error	0.31 Å
i0_real	1.4150e+07
i0_real_error	1.4790e+05
rg_reciprocal	17.68 Å
i0_reciprocal	14150000.0000
total_estimate	0.8072
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.3 Å
skewness	0.017
kurtosis	-0.541
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4900000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.844; Stabil: 0.994; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	SUBTILISIN DY
formula_weight	27499.4 kDa
ec_number	3.4.21.62
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2210

AQTVPYGIPLIKADKVQAQGYKGANVKVGIIDTGIASSHTDLKVVGGASFVSGESYNTDGNGHGTHVAGTVAALDNTTGVLGVAPNVSLYAIKVLNSSGSGSYSAIVSGIEWATQNGLDVINMSLGGPSGSTALKQAVDKAYASGIVVVAAAGNSGNSGSQNTIGYPAKYDSVIAVGAVDSNKNRASFSSVGSELEVMAPGVSVYSTYPSNTYTSLNGTSMASPHVAGAAALILSKYPTLSASQVRNRLSSTATNLGDSFYYGKGLINVEAAAQ

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
formula_weight	467.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	226

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6. Citations (2)

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length_a	52.830 Å
length_b	72.750 Å
length_c	59.890 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	1.750 Å
resolution_low	10.000 Å
r_factor	0.1400
r_work	—
r_free	—

fit	/app/data/saxs_computation/bh/1bh6/1bh6.fit
pddf	/app/data/pr_computation/bh/1bh6/1bh6.pr.out
profile	/app/data/saxs_computation/bh/1bh6/1bh6.dat

SUBTILISIN DY IN COMPLEX WITH THE SYNTHETIC INHIBITOR N-BENZYLOXYCARBONYL-ALA-PRO-PHE-CHLOROMETHYL KETONE

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