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1cel

THE THREE-DIMENSIONAL CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF CELLOBIOHYDROLASE I FROM TRICHODERMA REESEI

Method: X-RAY DIFFRACTION D_max: 148.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cel
deposition_date	1994-05-17
title	THE THREE-DIMENSIONAL CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF CELLOBIOHYDROLASE I FROM TRICHODERMA REESEI
keywords	HYDROLASE(O-GLYCOSYL); HYDROLASE(O-GLYCOSYL)
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	45.06 Å
rg_electron	45.27 Å
i0	148688000.00
molecular_weight	93203.0 kDa
excluded_volume	112930 Å³
envelope_volume	153390 Å³
shell_volume	27793 Å³
envelope_diameter	144.6 Å
shell_rg	51.48 Å
envelope_rg	43.66 Å
shape_rg	45.26 Å
total_rg	45.52 Å
total_atoms	6509
n_residues	866
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	148.8 Å
rg_real	45.59 Å
rg_real_error	1.54 Å
i0_real	1.4870e+08
i0_real_error	2.4820e+06
rg_reciprocal	45.07 Å
i0_reciprocal	148600000.0000
total_estimate	0.6100
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	25.5 Å
skewness	0.263
kurtosis	-1.243
angular_range	— – 0.1750 Å⁻¹
current_alpha	0.0000
highest_alpha	26190000.0000
n_real_points	36
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.014; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.060; Smooth: 0.822

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	1,4-BETA-D-GLUCAN CELLOBIOHYDROLASE I
formula_weight	46010.7 kDa
ec_number	3.2.1.91
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7038

QSACTLQSETHPPLTWQKCSSGGTCTQQTGSVVIDANWRWTHATNSSTNCYDGNTWSSTLCPDNETCAKNCCLDGAAYASTYGVTTSGNSLSIGFVTQSAQKNVGARLYLMASDTTYQEFTLLGNEFSFDVDVSQLPCGLNGALYFVSMDADGGVSKYPTNTAGAKYGTGYCDSQCPRDLKFINGQANVEGWEPSSNNANTGIGGHGSCCSEMDIWEANSISEALTPHPCTTVGQEICEGDGCGGTYSDNRYGGTCDPDGCDWNPYRLGNTSFYGPGSSFTLDTTKKLTVVTQFETSGAINRYYVQNGVTFQQPNAELGSYSGNELNDDYCTAEEAEFGGSSFSDKGGLTQFKKATSGGMVLVMSLWDDYYANMLWLDSTYPTNETSSTPGAVRGSCSTSSGVPAQVESQSPNAKVTFSNIKFGPIGSTGNPSG

Source

organism	Trichoderma reesei
common_name	Hypocrea jecorina
ncbi_taxonomy_id	51453

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	beta-D-glucopyranose
formula_weight	180.2 kDa
src_method	man
entity_count	1

Entity 4 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	2-IODOBENZYLTHIO GROUP
formula_weight	250.1 kDa
src_method	syn
entity_count	2

Entity 6 non-polymer

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

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	529

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6. Citations (2)

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length_a	84.000 Å
length_b	86.200 Å
length_c	111.800 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.800 Å
resolution_low	7.500 Å
r_factor	0.1810
r_work	0.1810
r_free	—

fit	/app/data/saxs_computation/ce/1cel/1cel.fit
pddf	/app/data/pr_computation/ce/1cel/1cel.pr.out
profile	/app/data/saxs_computation/ce/1cel/1cel.dat