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1bcu

ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN

Method: X-RAY DIFFRACTION D_max: 58.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bcu
deposition_date	1998-05-02
title	ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN
keywords	COMPLEX (SERINE PROTEASE INHIBITOR), HYDROLASE, SERINE PROTEASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
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	19.17 Å
rg_electron	17.93 Å
i0	19140200.00
molecular_weight	33286.0 kDa
excluded_volume	41681 Å³
envelope_volume	47096 Å³
shell_volume	21078 Å³
envelope_diameter	59.6 Å
shell_rg	25.00 Å
envelope_rg	18.28 Å
shape_rg	17.92 Å
total_rg	18.93 Å
total_atoms	2342
n_residues	284
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	58.7 Å
rg_real	19.01 Å
rg_real_error	0.29 Å
i0_real	1.9140e+07
i0_real_error	2.3210e+05
rg_reciprocal	19.03 Å
i0_reciprocal	19140000.0000
total_estimate	0.8193
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	24.5 Å
skewness	0.086
kurtosis	-0.465
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7749000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.890; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ALPHA-THROMBIN
formula_weight	4096.5 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	L
atom_count	2581

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	ALPHA-THROMBIN
formula_weight	29780.2 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	H

IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE

Entity 3 polymer

description	HIRUGEN
formula_weight	1548.6 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

GDFEEIPEEYLQ

Source

organism	Hirudo medicinalis
common_name	medicinal leech
ncbi_taxonomy_id	6421

Entity 4 non-polymer

description	PROFLAVIN
formula_weight	209.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	232

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6. Citations (2)

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length_a	71.150 Å
length_b	72.250 Å
length_c	72.670 Å
angle_alpha	90.00 °
angle_beta	100.61 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.000 Å
resolution_low	20.000 Å
r_factor	0.1890
r_work	0.1890
r_free	0.2120

fit	/app/data/saxs_computation/bc/1bcu/1bcu.fit
pddf	/app/data/pr_computation/bc/1bcu/1bcu.pr.out
profile	/app/data/saxs_computation/bc/1bcu/1bcu.dat

ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND PROFLAVIN

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

5. Entities & Polymer Info (5)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Source

Entity 4 non-polymer

Entity 5 water

6. Citations (2)

7. Files & Curves (10)

Files (7)

Curves (3)