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1c3l

SUBTILISIN-CARLSBERG COMPLEXED WITH XENON (8 BAR)

Method: X-RAY DIFFRACTION D_max: 52.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c3l
deposition_date	1999-07-28
title	SUBTILISIN-CARLSBERG COMPLEXED WITH XENON (8 BAR)
keywords	XENON, SERINE-PROTEINASE, 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	17.77 Å
rg_electron	16.59 Å
i0	14429100.00
molecular_weight	27610.0 kDa
excluded_volume	34062 Å³
envelope_volume	36967 Å³
shell_volume	18161 Å³
envelope_diameter	53.6 Å
shell_rg	23.31 Å
envelope_rg	16.80 Å
shape_rg	16.61 Å
total_rg	17.46 Å
total_atoms	1930
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	52.4 Å
rg_real	17.60 Å
rg_real_error	0.22 Å
i0_real	1.4430e+07
i0_real_error	1.5650e+05
rg_reciprocal	17.62 Å
i0_reciprocal	14430000.0000
total_estimate	0.9044
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	23.0 Å
skewness	0.018
kurtosis	-0.533
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	4181000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.971

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	SUBTILISIN-CARLSBERG
formula_weight	27279.2 kDa
ec_number	3.4.21.62
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2038

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVAAAGNSGSSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	XENON
formula_weight	131.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	FORMIC ACID
formula_weight	46.0 kDa
src_method	syn
entity_count	3

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	108

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6. Citations (4)

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length_a	76.500 Å
length_b	55.300 Å
length_c	53.400 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	2.160 Å
resolution_low	7.000 Å
r_factor	0.1510
r_work	0.1510
r_free	0.1980

fit	/app/data/saxs_computation/c3/1c3l/1c3l.fit
pddf	/app/data/pr_computation/c3/1c3l/1c3l.pr.out
profile	/app/data/saxs_computation/c3/1c3l/1c3l.dat

SUBTILISIN-CARLSBERG COMPLEXED WITH XENON (8 BAR)

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