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1bju

BETA-TRYPSIN COMPLEXED WITH ACPU

Method: X-RAY DIFFRACTION D_max: 58.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bju
deposition_date	1998-06-29
title	BETA-TRYPSIN COMPLEXED WITH ACPU
keywords	HYDROLASE, SERINE PROTEASE, DIGESTION, PANCREAS, ZYMOGEN; 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	17.11 Å
rg_electron	16.06 Å
i0	10997200.00
molecular_weight	23814.0 kDa
excluded_volume	29381 Å³
envelope_volume	32063 Å³
shell_volume	16513 Å³
envelope_diameter	51.0 Å
shell_rg	22.37 Å
envelope_rg	16.23 Å
shape_rg	16.05 Å
total_rg	17.05 Å
total_atoms	1659
n_residues	223
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	58.8 Å
rg_real	16.99 Å
rg_real_error	0.40 Å
i0_real	1.1000e+07
i0_real_error	1.3130e+05
rg_reciprocal	17.01 Å
i0_reciprocal	11000000.0000
total_estimate	0.7795
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.4 Å
skewness	0.117
kurtosis	-0.463
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	3147000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.713; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	BETA-TRYPSIN
formula_weight	23324.3 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1756

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
formula_weight	288.7 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	97

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6. Citations (2)

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length_a	54.840 Å
length_b	58.490 Å
length_c	67.830 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	1.800 Å
resolution_low	7.000 Å
r_factor	0.1710
r_work	0.1710
r_free	—

fit	/app/data/saxs_computation/bj/1bju/1bju.fit
pddf	/app/data/pr_computation/bj/1bju/1bju.pr.out
profile	/app/data/saxs_computation/bj/1bju/1bju.dat