SAXSdb — 1b0m

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1. Structure Basics

entry_id	1b0m
deposition_date	1998-11-11
title	ACONITASE R644Q:FLUOROCITRATE COMPLEX
keywords	HYDROLASE, ACONITASE R644Q, FLUOROCITRATE COMPLEX; 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	26.32 Å
rg_electron	25.49 Å
i0	112945000.00
molecular_weight	83076.0 kDa
excluded_volume	103610 Å³
envelope_volume	117990 Å³
shell_volume	36947 Å³
envelope_diameter	89.8 Å
shell_rg	34.18 Å
envelope_rg	25.76 Å
shape_rg	25.52 Å
total_rg	26.18 Å
total_atoms	5834
n_residues	753
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	82.9 Å
rg_real	26.19 Å
rg_real_error	0.54 Å
i0_real	1.1290e+08
i0_real_error	1.6440e+06
rg_reciprocal	26.23 Å
i0_reciprocal	112900000.0000
total_estimate	0.8956
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.8 Å
skewness	0.212
kurtosis	-0.421
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	37980000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.892; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.972

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (ACONITASE)
formula_weight	82648.9 kDa
ec_number	4.2.1.3
mutation	R644Q
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	6175

RAKVAMSHFEPHEYIRYDLLEKNIDIVRKRLNRPLTLSEKIVYGHLDDPANQEIERGKTYLRLRPDRVAMQDATAQMAMLQFISSGLPKVAVPSTIHCDHLIEAQLGGEKDLRRAKDINQEVYNFLATAGAKYGVGFWRPGSGIIHQIILENYAYPGVLLIGTDSHTPNGGGLGGICIGVGGADAVDVMAGIPWELKCPKVIGVKLTGSLSGWTSPKDVILKVAGILTVKGGTGAIVEYHGPGVDSISCTGMATICNMGAEIGATTSVFPYNHRMKKYLSKTGRADIANLADEFKDHLVPDPGCHYDQVIEINLSELKPHINGPFTPDLAHPVAEVGSVAEKEGWPLDIRVGLIGSCTNSSYEDMGRSAAVAKQALAHGLKCKSQFTITPGSEQIRATIERDGYAQVLRDVGGIVLANACGPCIGQWDRKDIKKGEKNTIVTSYNRNFTGRNDANPETHAFVTSPEIVTALAIAGTLKFNPETDFLTGKDGKKFKLEAPDADELPRAEFDPGQDTYQHPPKDSSGQRVDVSPTSQRLQLLEPFDKWDGKDLEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINIENRKANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGSSQEHSALEPRHLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQGLKDFAPGKPLKCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKELQQK

Source

organism	Sus scrofa
common_name	pig
ncbi_taxonomy_id	9823
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	CITRATE ANION
formula_weight	189.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	IRON/SULFUR CLUSTER
formula_weight	351.6 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	341

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6. Citations (1)

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length_a	176.900 Å
length_b	71.900 Å
length_c	73.000 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	2.500 Å
resolution_low	20.000 Å
r_factor	0.1930
r_work	0.1930
r_free	—

fit	/app/data/saxs_computation/b0/1b0m/1b0m.fit
pddf	/app/data/pr_computation/b0/1b0m/1b0m.pr.out
profile	/app/data/saxs_computation/b0/1b0m/1b0m.dat

ACONITASE R644Q:FLUOROCITRATE COMPLEX

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