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1bji

;THE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029 ;

Method: X-RAY DIFFRACTION D_max: 77.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bji
deposition_date	1997-12-03
title	;THE X-RAY STRUCTURE OF A COMPLEX OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE COMPLEXED WITH THE GLAXO 6-CARBOXAMIDE SIALIC ACID ANALOGUE GR217029 ;
keywords	;NEURAMINIDASE, INFLUENZA PROTEIN, INHIBITOR COMPLEX, 6-CARBOXAMIDE DERIVATIVE, SIALIC ACID ANALOGUE, GLAXO GR217029, HYDROLASE, GLYCOPROTEIN ;; NEURAMINIDASE
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	21.24 Å
rg_electron	20.41 Å
i0	37807600.00
molecular_weight	45736.0 kDa
excluded_volume	56308 Å³
envelope_volume	64378 Å³
shell_volume	25323 Å³
envelope_diameter	78.8 Å
shell_rg	28.03 Å
envelope_rg	21.32 Å
shape_rg	20.38 Å
total_rg	21.35 Å
total_atoms	3207
n_residues	388
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	77.3 Å
rg_real	21.15 Å
rg_real_error	0.46 Å
i0_real	3.7810e+07
i0_real_error	4.6550e+05
rg_reciprocal	21.16 Å
i0_reciprocal	37810000.0000
total_estimate	0.8253
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.3 Å
skewness	0.315
kurtosis	0.026
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	15000000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.591; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.975

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	NEURAMINIDASE
formula_weight	43723.8 kDa
ec_number	3.2.1.18
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3398

RDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNTDWSGYSGSFMDYWAEGECYRACFYVELIRGRPKEDKVWWTSNSIVSMCSSTEFLGQWDWPDGAKIEYFL

Entity 2 branched

description	;alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose ;
formula_weight	1073.0 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	alpha-D-mannopyranose
formula_weight	180.2 kDa
src_method	man
entity_count	1

Entity 4 non-polymer

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

Entity 5 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-PROPYL-CARBAMOYL)-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
formula_weight	389.4 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	191

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6. Citations (1)

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length_a	182.800 Å
length_b	182.800 Å
length_c	182.800 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	48

space_group	I 4 3 2
int_tables_number	211
crystal_system	—

resolution	2.000 Å
resolution_low	6.000 Å
r_factor	0.1550
r_work	0.1550
r_free	—

fit	/app/data/saxs_computation/bj/1bji/1bji.fit
pddf	/app/data/pr_computation/bj/1bji/1bji.pr.out
profile	/app/data/saxs_computation/bj/1bji/1bji.dat