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1ai8

HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG

Method: X-RAY DIFFRACTION D_max: 57.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ai8
deposition_date	1997-05-01
title	HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG
keywords	SERINE PROTEINASE, BLOOD COAGULATION, HYDROLASE-HYDROLASE INHIBITOR COMPLEX, BLOOD COAGULATION-HYDROLASE INHIBITOR complex; BLOOD COAGULATION/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	19.09 Å
rg_electron	17.87 Å
i0	19246100.00
molecular_weight	33677.0 kDa
excluded_volume	42249 Å³
envelope_volume	47026 Å³
shell_volume	21083 Å³
envelope_diameter	58.9 Å
shell_rg	25.05 Å
envelope_rg	18.22 Å
shape_rg	17.86 Å
total_rg	18.87 Å
total_atoms	2370
n_residues	287
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	57.7 Å
rg_real	18.93 Å
rg_real_error	0.23 Å
i0_real	1.9250e+07
i0_real_error	2.1160e+05
rg_reciprocal	18.95 Å
i0_reciprocal	19250000.0000
total_estimate	0.9018
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.087
kurtosis	-0.472
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	8238000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.915; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.997

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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	2671

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 IIIB
formula_weight	1606.6 kDa
ec_number	3.4.21.5
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

NEDFEEIPEEYL

Entity 4 non-polymer

description	MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
formula_weight	578.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	301

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6. Citations (2)

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length_a	69.714 Å
length_b	71.464 Å
length_c	71.648 Å
angle_alpha	90.00 °
angle_beta	99.82 °
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	0.2400

fit	/app/data/saxs_computation/ai/1ai8/1ai8.fit
pddf	/app/data/pr_computation/ai/1ai8/1ai8.pr.out
profile	/app/data/saxs_computation/ai/1ai8/1ai8.dat

HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG

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 (2)

7. Files & Curves (10)

Files (7)

Curves (3)