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9w4f

Crystal structure of beta-glucosidase CaBGL mutant E163Q in complex with glucose

Method: X-RAY DIFFRACTION D_max: 193.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9w4f
deposition_date	2025-07-31
title	Crystal structure of beta-glucosidase CaBGL mutant E163Q in complex with glucose
keywords	hydrolase, CaBGL, cellulose saccharification, Caldicellulosiruptor sp. F32; 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	61.29 Å
rg_electron	60.67 Å
i0	5439590000.00
molecular_weight	645980.0 kDa
excluded_volume	815060 Å³
envelope_volume	1121100 Å³
shell_volume	150120 Å³
envelope_diameter	205.0 Å
shell_rg	65.85 Å
envelope_rg	58.95 Å
shape_rg	60.65 Å
total_rg	60.83 Å
total_atoms	45766
n_residues	5434
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	193.8 Å
rg_real	60.95 Å
rg_real_error	1.55 Å
i0_real	5.4400e+09
i0_real_error	1.2350e+08
rg_reciprocal	61.54 Å
i0_reciprocal	5445000000.0000
total_estimate	0.8677
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	74.5 Å
skewness	0.141
kurtosis	-0.488
angular_range	— – 0.1300 Å⁻¹
current_alpha	0.0000
highest_alpha	218400000.0000
n_real_points	27
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.957; Smooth: 0.604

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	beta-glucosidase
formula_weight	53562.6 kDa
ec_number	3.2.1.21
mutation	E163Q
src_method	man
entity_count	12

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H,I,J,K,L
atom_count	46726

SMSFPKGFLWGAATASYQIEGAWNEDGKGESIWDRFTHQKGNILYGHNGDIACDHYHRFEEDVLLMKELGLKAYRFSIAWTRIFPDGFGNVNQKGLEFYDRLINKLVENGIEPVITIYHWDLPQKLQDIGGWANSEIVNYYFDYAMLVINRYKDRVKYWITFNQPYCIAFLGHWHGVHAPGIKDFKVAIDVVHNIMLSHFKVVKAVKENNIDVEVGITLNLTPVYLQTERLGYKVSEIEREMVNLSSQLDNELFLDPVLKGNYPQKLFDYLVQKDLLEAQKALSMQQEVKENFIFPDFLGINYYTRAVRLYDENSSWIFPIRWEHPAGEYTEMGWEVFPQGLFDLLMWIKENYPQIPIYITENGAAYNDIVTEDGKVHDSKRIEYLKQHFDQARKAIENGVDLRGYFVWSLMDNLEWAMGYTKRFGIIYVDYETQKRIKKDSFYFYQQYIKENS

Source

organism	Caldicellulosiruptor sp.
ncbi_taxonomy_id	1981791
host_organism	Escherichia coli

Entity 2 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	15

Entity 3 non-polymer

description	beta-D-glucopyranose
formula_weight	180.2 kDa
src_method	syn
entity_count	10

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	24

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	960

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6. Citations (1)

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length_a	139.030 Å
length_b	221.580 Å
length_c	236.720 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	48

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.260 Å
resolution_low	36.900 Å
r_factor	0.2037
r_work	0.2027
r_free	0.2233

fit	/app/data/saxs_computation/w4/9w4f/9w4f.fit
pddf	/app/data/pr_computation/w4/9w4f/9w4f.pr.out
profile	/app/data/saxs_computation/w4/9w4f/9w4f.dat