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1bty

Crystal structure of beta-trypsin in complex with benzamidine

Method: X-RAY DIFFRACTION D_max: 52.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bty
deposition_date	1995-05-17
title	Crystal structure of beta-trypsin in complex with benzamidine
keywords	BENZAMIDINE INHIBITED, 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	16.08 Å
i0	10579300.00
molecular_weight	23472.0 kDa
excluded_volume	29053 Å³
envelope_volume	31978 Å³
shell_volume	16436 Å³
envelope_diameter	53.5 Å
shell_rg	22.37 Å
envelope_rg	16.28 Å
shape_rg	16.07 Å
total_rg	17.09 Å
total_atoms	3234
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	52.8 Å
rg_real	17.08 Å
rg_real_error	0.22 Å
i0_real	1.0580e+07
i0_real_error	1.2000e+05
rg_reciprocal	17.10 Å
i0_reciprocal	10580000.0000
total_estimate	0.9016
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	22.2 Å
skewness	0.110
kurtosis	-0.469
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2725000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.911; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	BETA-TRYPSIN
formula_weight	24013.0 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4108

VDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	BENZAMIDINE
formula_weight	120.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	219

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6. Citations (6)

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length_a	54.840 Å
length_b	58.610 Å
length_c	67.470 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	1.500 Å
resolution_low	8.000 Å
r_factor	0.1610
r_work	0.1610
r_free	—

fit	/app/data/saxs_computation/bt/1bty/1bty.fit
pddf	/app/data/pr_computation/bt/1bty/1bty.pr.out
profile	/app/data/saxs_computation/bt/1bty/1bty.dat