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1ce5

BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZAMIDINE

Method: X-RAY DIFFRACTION D_max: 53.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ce5
deposition_date	1999-03-16
title	BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZAMIDINE
keywords	HYDROLASE (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	17.20 Å
rg_electron	16.09 Å
i0	10869400.00
molecular_weight	23603.0 kDa
excluded_volume	29132 Å³
envelope_volume	32248 Å³
shell_volume	16531 Å³
envelope_diameter	54.8 Å
shell_rg	22.40 Å
envelope_rg	16.35 Å
shape_rg	16.07 Å
total_rg	17.12 Å
total_atoms	1645
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	53.6 Å
rg_real	17.08 Å
rg_real_error	0.22 Å
i0_real	1.0870e+07
i0_real_error	1.1030e+05
rg_reciprocal	17.10 Å
i0_reciprocal	10870000.0000
total_estimate	0.8966
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.6 Å
skewness	0.128
kurtosis	-0.437
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2973000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.892; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	PROTEIN (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	1772

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	BENZAMIDINE
formula_weight	120.2 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	127

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6. Citations (3)

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length_a	63.787 Å
length_b	63.264 Å
length_c	69.249 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	1.900 Å
resolution_low	24.000 Å
r_factor	—
r_work	0.1610
r_free	0.1860

fit	/app/data/saxs_computation/ce/1ce5/1ce5.fit
pddf	/app/data/pr_computation/ce/1ce5/1ce5.pr.out
profile	/app/data/saxs_computation/ce/1ce5/1ce5.dat