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1ay6

THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF

Method: X-RAY DIFFRACTION D_max: 57.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ay6
deposition_date	1997-11-14
title	THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF
keywords	COMPLEX OF SERINE PROTEASE-INHIBITOR, HYDROLASE, 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	19.06 Å
rg_electron	17.87 Å
i0	19787300.00
molecular_weight	34007.0 kDa
excluded_volume	42591 Å³
envelope_volume	46878 Å³
shell_volume	21076 Å³
envelope_diameter	58.8 Å
shell_rg	24.98 Å
envelope_rg	18.14 Å
shape_rg	17.87 Å
total_rg	18.84 Å
total_atoms	2392
n_residues	290
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	57.2 Å
rg_real	18.90 Å
rg_real_error	0.24 Å
i0_real	1.9790e+07
i0_real_error	2.1870e+05
rg_reciprocal	18.92 Å
i0_reciprocal	19790000.0000
total_estimate	0.9023
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	24.6 Å
skewness	0.067
kurtosis	-0.484
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	7370000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.921; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	THROMBIN LIGHT CHAIN
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	2568

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

Entity 2 polymer

description	THROMBIN HEAVY CHAIN
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	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

XNEDFEEIPEEYL

Entity 4 non-polymer

description	;amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium ;
formula_weight	588.8 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	176

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6. Citations (1)

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length_a	71.080 Å
length_b	72.140 Å
length_c	72.820 Å
angle_alpha	90.00 °
angle_beta	100.80 °
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	7.000 Å
r_factor	—
r_work	0.1660
r_free	—

fit	/app/data/saxs_computation/ay/1ay6/1ay6.fit
pddf	/app/data/pr_computation/ay/1ay6/1ay6.pr.out
profile	/app/data/saxs_computation/ay/1ay6/1ay6.dat

THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF

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 (1)

7. Files & Curves (10)

Files (7)

Curves (3)