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1a3b

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1

Method: X-RAY DIFFRACTION D_max: 57.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a3b
deposition_date	1998-01-20
title	COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1
keywords	COMPLEX (SERINE PROTEASE-INHIBITOR), 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	19.03 Å
rg_electron	17.84 Å
i0	19183700.00
molecular_weight	33523.0 kDa
excluded_volume	42016 Å³
envelope_volume	46968 Å³
shell_volume	21063 Å³
envelope_diameter	58.3 Å
shell_rg	24.98 Å
envelope_rg	18.21 Å
shape_rg	17.84 Å
total_rg	18.81 Å
total_atoms	2359
n_residues	289
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	57.0 Å
rg_real	18.88 Å
rg_real_error	0.07 Å
i0_real	1.8520e+07
i0_real_error	1.6110e+05
rg_reciprocal	18.90 Å
i0_reciprocal	19180000.0000
total_estimate	0.7188
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	24.5 Å
skewness	0.104
kurtosis	-0.438
angular_range	— – 0.4200 Å⁻¹
current_alpha	9.9870
highest_alpha	7767000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.929; Stabil: 0.916; Sysdev: 0.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.852

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ALPHA-THROMBIN (SMALL SUBUNIT)
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	2606

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	ALPHA-THROMBIN (LARGE SUBUNIT)
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	Hirudin
formula_weight	2037.0 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

GGQSHNDGDFEEIPEEYL

Entity 4 non-polymer

description	TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
formula_weight	491.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	247

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6. Citations (3)

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length_a	70.150 Å
length_b	71.340 Å
length_c	71.650 Å
angle_alpha	90.00 °
angle_beta	100.23 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.800 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1700
r_free	0.2300

fit	/app/data/saxs_computation/a3/1a3b/1a3b.fit
pddf	/app/data/pr_computation/a3/1a3b/1a3b.pr.out
profile	/app/data/saxs_computation/a3/1a3b/1a3b.dat

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1

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

Entity 4 non-polymer

Entity 5 water

6. Citations (3)

7. Files & Curves (10)

Files (7)

Curves (3)