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1afe

HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP

Method: X-RAY DIFFRACTION D_max: 58.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1afe
deposition_date	1997-03-06
title	HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP
keywords	;COMPLEX (SERINE PROTEASE-INHIBITOR), BLOOD COAGULATION, N-CARBOBENZOXY-PRO-ALFA-AZALYS-P-NITROPHENYLESTER, SERINE PROTEINASE INHIBITION, GLYCOSYLATED PROTEIN, 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	19.39 Å
rg_electron	18.15 Å
i0	21362900.00
molecular_weight	35158.0 kDa
excluded_volume	43935 Å³
envelope_volume	49121 Å³
shell_volume	21701 Å³
envelope_diameter	59.8 Å
shell_rg	25.36 Å
envelope_rg	18.44 Å
shape_rg	18.15 Å
total_rg	19.12 Å
total_atoms	2473
n_residues	298
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	58.2 Å
rg_real	19.22 Å
rg_real_error	0.22 Å
i0_real	2.1360e+07
i0_real_error	2.2120e+05
rg_reciprocal	19.25 Å
i0_reciprocal	21360000.0000
total_estimate	0.9023
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.4 Å
skewness	0.070
kurtosis	-0.475
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	8813000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.919; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

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	2623

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	HIRUGEN
formula_weight	1363.4 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

DFEEIPEEYL

Entity 4 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	1

Entity 5 non-polymer

description	;2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER ;
formula_weight	334.4 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	150

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6. Citations (1)

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length_a	71.130 Å
length_b	72.610 Å
length_c	72.650 Å
angle_alpha	90.00 °
angle_beta	99.66 °
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	—
r_work	—
r_free	—

fit	/app/data/saxs_computation/af/1afe/1afe.fit
pddf	/app/data/pr_computation/af/1afe/1afe.pr.out
profile	/app/data/saxs_computation/af/1afe/1afe.dat

HUMAN ALPHA-THROMBIN INHIBITION BY CBZ-PRO-AZALYS-ONP

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 (6)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)