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1c7s

BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N-ACETYL-BETA-D-GLUCOSAMINE (CHITOBIASE)

Method: X-RAY DIFFRACTION D_max: 88.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c7s
deposition_date	2000-03-14
title	BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N-ACETYL-BETA-D-GLUCOSAMINE (CHITOBIASE)
keywords	;GLYCOSYL HYDROLASE, BETA-N-ACETYLHEXOSAMINIDASE, CHITINOLYSIS, A/B(TIM)-BARREL, SITE DIRECTED MUTAGENESIS, SUBSTRATE NUCLEOPHILE STABILIZER MUTATION, HYDROLASE ;; 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	28.57 Å
rg_electron	27.62 Å
i0	152427000.00
molecular_weight	96623.0 kDa
excluded_volume	120210 Å³
envelope_volume	139350 Å³
shell_volume	40429 Å³
envelope_diameter	94.8 Å
shell_rg	36.33 Å
envelope_rg	28.01 Å
shape_rg	27.57 Å
total_rg	28.56 Å
total_atoms	6816
n_residues	858
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	88.6 Å
rg_real	28.45 Å
rg_real_error	0.46 Å
i0_real	1.5240e+08
i0_real_error	2.0000e+06
rg_reciprocal	28.50 Å
i0_reciprocal	152400000.0000
total_estimate	0.8999
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	34.8 Å
skewness	0.219
kurtosis	-0.397
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	30410000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.941

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	BETA-N-ACETYLHEXOSAMINIDASE
formula_weight	95940.9 kDa
ec_number	3.2.1.52
mutation	D539A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	7656

DQQLVDQLSQLKLNVKMLDNRAGENGVDCAALGADWASCNRVLFTLSNDGQAIDGKDWVIYFHSPRQTLRVDNDQFKIAHLTGDLYKLEPTAKFSGFPAGKAVEIPVVAEYWQLFRNDFLPRWYATSGDAKPKMLANTDTENLDQFVAPFTGDQWKRTKDDKNILMTPASRFVSNADLQTLPAGALRGKIVPTPMQVKVHAQDADLRKGVALDLSTLVKPAADVVSQRFALLGVPVQTNGYPIKTDIQPGKFKGAMAVSGAYELKIGKKEAQVIGFDQAGVFYGLQSILSLVPSDGSGKIATLDASDAPRFPYRGIFLDVARNFHKKDAVLRLLDQMAAYKLNKFHFHLSDDEGWRIEIPGLPELTEVGGQRCHDLSETTCLLPQYGQGPDVYGGFFSRQDYIDIIKYAQARQIEVIPEIDMPAHARAAVVSMEARYKKLHAAGKEQEANEFRLVDQTDTSNTTSVQFFNRQSYLNPCLDSSQRFVDKVIGEIAQMHKEAGQPIKTWHFGGAEAKNIRLGAGYTDKAKPEPGKGIIDQSNEDKPWAKSQVCQTMIKEGKVADMEHLPSYFGQEVSKLVKAHGIDRMQAWQDGLKDAESSKAFATSRVGVNFWDTLYWGGFDSVNDWANKGYEVVVSNPDYVYMDFPYEVNPDERGYYWGTRFSDERKVFSFAPDNMPQNAETSVDRDGNHFNAKSDKPWPGAYGLSAQLWSETQRTDPQMEYMIFPRALSVAERSWHRAGWEQDYRAGREYKGGETHFVDTQALEKDWLRFANILGQRELAKLDKGGVAYRLPVPGARVAGGKLEANIALPGLGIEYSTDGGKQWQRYDAKAKPAVSGEVQVRSVSPDGKRYSRAEKV

Source

organism	Serratia marcescens
ncbi_taxonomy_id	615
host_organism	Escherichia coli

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	821

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6. Citations (2)

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length_a	108.794 Å
length_b	99.960 Å
length_c	86.308 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.800 Å
resolution_low	15.000 Å
r_factor	0.1830
r_work	0.1710
r_free	0.2240

fit	/app/data/saxs_computation/c7/1c7s/1c7s.fit
pddf	/app/data/pr_computation/c7/1c7s/1c7s.pr.out
profile	/app/data/saxs_computation/c7/1c7s/1c7s.dat

BETA-N-ACETYLHEXOSAMINIDASE MUTANT D539A COMPLEXED WITH DI-N-ACETYL-BETA-D-GLUCOSAMINE (CHITOBIASE)

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