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1a4q

INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE

Method: X-RAY DIFFRACTION D_max: 89.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a4q
deposition_date	1998-01-30
title	INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE
keywords	HYDROLASE, GLYCOSIDASE, GLYCOSYLATED PROTEIN; HYDROLASE
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	28.81 Å
rg_electron	27.95 Å
i0	131867000.00
molecular_weight	88048.0 kDa
excluded_volume	108810 Å³
envelope_volume	125500 Å³
shell_volume	36946 Å³
envelope_diameter	95.5 Å
shell_rg	35.94 Å
envelope_rg	28.14 Å
shape_rg	27.93 Å
total_rg	28.69 Å
total_atoms	6159
n_residues	780
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	89.9 Å
rg_real	28.83 Å
rg_real_error	0.58 Å
i0_real	1.3190e+08
i0_real_error	1.8970e+06
rg_reciprocal	28.83 Å
i0_reciprocal	131900000.0000
total_estimate	0.6921
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	31.1 Å
skewness	0.378
kurtosis	-0.425
angular_range	— – 0.2750 Å⁻¹
current_alpha	0.0000
highest_alpha	33680000.0000
n_real_points	56
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.922; Stabil: 1.000; Sysdev: 0.156; Positv: 1.000; Valcen: 0.989; Smooth: 0.770

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	NEURAMINIDASE
formula_weight	43429.3 kDa
ec_number	3.2.1.18
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6656

EPEWTYPRLSCQGSTFQKALLISPHRFGEARGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTREDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDSNALIKIKYGEAYTDTYHSYANNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEIFPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGRGGIKGGFVHQRMASKIGRWYSRTMSKTERMGMELYVRYDGDPWTDSDALAHSGVMVSMKEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKKTWHSAATAIYCLMGSGQLLWDTVTGVDMAL

Entity 2 non-polymer

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

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 4 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	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	497

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6. Citations (3)

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length_a	88.300 Å
length_b	88.300 Å
length_c	221.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	1.900 Å
resolution_low	34.000 Å
r_factor	0.2010
r_work	0.2010
r_free	—

fit	/app/data/saxs_computation/a4/1a4q/1a4q.fit
pddf	/app/data/pr_computation/a4/1a4q/1a4q.pr.out
profile	/app/data/saxs_computation/a4/1a4q/1a4q.dat

INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH DIHYDROPYRAN-PHENETHYL-PROPYL-CARBOXAMIDE

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