Secreted aspartic proteinase (SAP2) from Candida albicans complexed with A70450

Method: X-RAY DIFFRACTION D_max: 65.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eag
deposition_date	1996-05-31
title	Secreted aspartic proteinase (SAP2) from Candida albicans complexed with A70450
keywords	SAP2, CANDIDA ALBICANS, HYDROLASE-HYDROLASE INHIBITOR COMPLEX, ASPARTIC PROTEASE; 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	21.44 Å
rg_electron	20.09 Å
i0	23514900.00
molecular_weight	36755.0 kDa
excluded_volume	45821 Å³
envelope_volume	53129 Å³
shell_volume	21989 Å³
envelope_diameter	66.6 Å
shell_rg	26.64 Å
envelope_rg	20.28 Å
shape_rg	20.06 Å
total_rg	20.99 Å
total_atoms	2591
n_residues	339
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	65.9 Å
rg_real	21.33 Å
rg_real_error	0.34 Å
i0_real	2.3510e+07
i0_real_error	2.8650e+05
rg_reciprocal	21.35 Å
i0_reciprocal	23520000.0000
total_estimate	0.9078
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.1 Å
skewness	0.189
kurtosis	-0.468
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	3262000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.937; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ASPARTIC PROTEINASE (SAP2 GENE PRODUCT)
formula_weight	36357.7 kDa
ec_number	3.4.23.24
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2710

QAVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVTYSDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVGFGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIAKNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSVEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSFYEVDCNLSGDVVFNFSKNAKISVPASEFAASLQGDDGQPYDKCQLLFDVNDANILGDNFLRSAYIVYDLDDNEISLAQVKYTSASSISALT

Entity 2 non-polymer

description	;N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide ;
formula_weight	739.0 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	119

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6. Citations (2)

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length_a	76.200 Å
length_b	76.200 Å
length_c	126.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	2.100 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1950
r_free	0.2680

fit	/app/data/saxs_computation/ea/1eag/1eag.fit
pddf	/app/data/pr_computation/ea/1eag/1eag.pr.out
profile	/app/data/saxs_computation/ea/1eag/1eag.dat