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1a3e

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2

Method: X-RAY DIFFRACTION D_max: 57.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a3e
deposition_date	1998-01-21
title	COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2
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	19.10 Å
rg_electron	17.92 Å
i0	19645500.00
molecular_weight	33649.0 kDa
excluded_volume	42059 Å³
envelope_volume	47623 Å³
shell_volume	21247 Å³
envelope_diameter	58.5 Å
shell_rg	25.11 Å
envelope_rg	18.30 Å
shape_rg	17.93 Å
total_rg	18.88 Å
total_atoms	2360
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	57.8 Å
rg_real	18.94 Å
rg_real_error	0.25 Å
i0_real	1.9650e+07
i0_real_error	2.2060e+05
rg_reciprocal	18.97 Å
i0_reciprocal	19650000.0000
total_estimate	0.9023
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.090
kurtosis	-0.468
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7300000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.916; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.999

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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	2566

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	BOROLOG2
formula_weight	617.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	206

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6. Citations (3)

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length_a	71.204 Å
length_b	72.041 Å
length_c	73.012 Å
angle_alpha	90.00 °
angle_beta	100.93 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.850 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1700
r_free	0.2200

fit	/app/data/saxs_computation/a3/1a3e/1a3e.fit
pddf	/app/data/pr_computation/a3/1a3e/1a3e.pr.out
profile	/app/data/saxs_computation/a3/1a3e/1a3e.dat

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2

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)