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1epp

ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA)

Method: X-RAY DIFFRACTION D_max: 66.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1epp
deposition_date	1994-07-27
title	ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA)
keywords	HYDROLASE-HYDROLASE INHIBITOR COMPLEX, ACID PROTEINASE; 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	20.66 Å
rg_electron	19.52 Å
i0	20644300.00
molecular_weight	34679.0 kDa
excluded_volume	43320 Å³
envelope_volume	48881 Å³
shell_volume	20934 Å³
envelope_diameter	67.8 Å
shell_rg	26.05 Å
envelope_rg	19.74 Å
shape_rg	19.45 Å
total_rg	20.57 Å
total_atoms	2446
n_residues	330
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	66.0 Å
rg_real	20.58 Å
rg_real_error	0.32 Å
i0_real	2.0640e+07
i0_real_error	2.3290e+05
rg_reciprocal	20.60 Å
i0_reciprocal	20640000.0000
total_estimate	0.8957
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.250
kurtosis	-0.381
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	4429000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.881; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ENDOTHIAPEPSIN
formula_weight	33813.9 kDa
ec_number	3.4.23.22
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	E
atom_count	2706

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Source

organism	Cryphonectria parasitica
common_name	chestnut blight fungus
ncbi_taxonomy_id	5116

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	;N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide ;
formula_weight	700.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	260

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6. Citations (3)

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length_a	43.100 Å
length_b	75.600 Å
length_c	42.900 Å
angle_alpha	90.00 °
angle_beta	97.20 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	20.000 Å
r_factor	0.1600
r_work	—
r_free	—

fit	/app/data/saxs_computation/ep/1epp/1epp.fit
pddf	/app/data/pr_computation/ep/1epp/1epp.pr.out
profile	/app/data/saxs_computation/ep/1epp/1epp.dat