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1aht

CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION

Method: X-RAY DIFFRACTION D_max: 57.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aht
deposition_date	1995-03-17
title	CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION
keywords	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	19.15 Å
rg_electron	17.95 Å
i0	19584000.00
molecular_weight	33685.0 kDa
excluded_volume	42154 Å³
envelope_volume	47176 Å³
shell_volume	21103 Å³
envelope_diameter	59.1 Å
shell_rg	25.06 Å
envelope_rg	18.28 Å
shape_rg	17.95 Å
total_rg	18.94 Å
total_atoms	2369
n_residues	288
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	57.9 Å
rg_real	18.99 Å
rg_real_error	0.27 Å
i0_real	1.9580e+07
i0_real_error	2.1330e+05
rg_reciprocal	19.01 Å
i0_reciprocal	19580000.0000
total_estimate	0.7384
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.078
kurtosis	-0.472
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	6747000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.913; Stabil: 1.000; Sysdev: 0.295; Positv: 1.000; Valcen: 0.976; Smooth: 0.993

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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	2600

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	1632.7 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

XNEDFEEIPEEYL

Entity 4 non-polymer

description	(2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
formula_weight	208.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	231

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6. Citations (1)

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length_a	71.240 Å
length_b	72.390 Å
length_c	73.060 Å
angle_alpha	90.00 °
angle_beta	101.01 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.600 Å
resolution_low	— Å
r_factor	0.1870
r_work	0.1870
r_free	—

fit	/app/data/saxs_computation/ah/1aht/1aht.fit
pddf	/app/data/pr_computation/ah/1aht/1aht.pr.out
profile	/app/data/saxs_computation/ah/1aht/1aht.dat

CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH HIRUGEN AND P-AMIDINOPHENYLPYRUVATE AT 1.6 ANGSTROMS RESOLUTION

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

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 (1)

7. Files & Curves (10)

Files (7)

Curves (3)