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1af4

CRYSTAL STRUCTURE OF SUBTILISIN CARLSBERG IN ANHYDROUS DIOXANE

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	1af4
deposition_date	1997-03-21
title	CRYSTAL STRUCTURE OF SUBTILISIN CARLSBERG IN ANHYDROUS DIOXANE
keywords	SERINE PROTEASE, ORGANIC SOLVENT; 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	16.65 Å
i0	14321600.00
molecular_weight	27944.0 kDa
excluded_volume	34729 Å³
envelope_volume	37579 Å³
shell_volume	18355 Å³
envelope_diameter	53.9 Å
shell_rg	23.40 Å
envelope_rg	16.88 Å
shape_rg	16.65 Å
total_rg	17.59 Å
total_atoms	1963
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	1.4320e+07
i0_real_error	1.4710e+05
rg_reciprocal	17.70 Å
i0_reciprocal	14320000.0000
total_estimate	0.9030
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	23.5 Å
skewness	0.008
kurtosis	-0.540
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4707000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.969; Smooth: 0.964

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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	2028

AQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYARGVVVVAAAGNSGNSGSTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1,4-DIETHYLENE DIOXIDE
formula_weight	88.1 kDa
src_method	syn
entity_count	7

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	65

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6. Citations (1)

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length_a	77.000 Å
length_b	55.200 Å
length_c	53.850 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	2.600 Å
resolution_low	6.000 Å
r_factor	0.1610
r_work	0.1610
r_free	0.2480

fit	/app/data/saxs_computation/af/1af4/1af4.fit
pddf	/app/data/pr_computation/af/1af4/1af4.pr.out
profile	/app/data/saxs_computation/af/1af4/1af4.dat

CRYSTAL STRUCTURE OF SUBTILISIN CARLSBERG IN ANHYDROUS DIOXANE

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