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1bqb

AUREOLYSIN, STAPHYLOCOCCUS AUREUS METALLOPROTEINASE

Method: X-RAY DIFFRACTION D_max: 67.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bqb
deposition_date	1998-07-14
title	AUREOLYSIN, STAPHYLOCOCCUS AUREUS METALLOPROTEINASE
keywords	HYDROLASE, METALLOPROTEINASE; 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	20.39 Å
rg_electron	19.51 Å
i0	21654500.00
molecular_weight	33489.0 kDa
excluded_volume	40880 Å³
envelope_volume	46524 Å³
shell_volume	20043 Å³
envelope_diameter	67.5 Å
shell_rg	25.77 Å
envelope_rg	19.81 Å
shape_rg	19.51 Å
total_rg	20.29 Å
total_atoms	2358
n_residues	301
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	67.7 Å
rg_real	20.35 Å
rg_real_error	0.41 Å
i0_real	2.1650e+07
i0_real_error	2.9180e+05
rg_reciprocal	20.36 Å
i0_reciprocal	21650000.0000
total_estimate	0.7223
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.2 Å
skewness	0.337
kurtosis	-0.252
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	4014000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.819; Stabil: 1.000; Sysdev: 0.319; Positv: 1.000; Valcen: 0.999; Smooth: 0.971

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (AUREOLYSIN)
formula_weight	33358.8 kDa
ec_number	3.4.24.27
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2518

AAATGTGKGVLGDTKDININSIDGGFSLEDLTHQGKLSAYNFNDQTGQATLITNEDENFVKDDQRAGVDANYYAKQTYDYYKNTFGRESYDNHGSPIVSLTHVNHYGGQDNRNNAAWIGDKMIYGDGDGRTFTNLSGANDVVAHEITHGVTQQTANLEYKDQSGALNESFSDVFGYFVDDEDFLMGEDVYTPGKEGDALRSMSNPEQFGQPSHMKDYVYTEKDNGGVHTNSGIPNKAAYNVIQAIGKSKSEQIYYRALTEYLTSNSNFKDLKDALYQAAKDLYEQQTAEQVYEAWNEVGVE

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	160

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6. Citations (1)

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length_a	33.700 Å
length_b	79.500 Å
length_c	100.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.720 Å
resolution_low	8.000 Å
r_factor	0.1760
r_work	0.1760
r_free	0.2390

fit	/app/data/saxs_computation/bq/1bqb/1bqb.fit
pddf	/app/data/pr_computation/bq/1bqb/1bqb.pr.out
profile	/app/data/saxs_computation/bq/1bqb/1bqb.dat

AUREOLYSIN, STAPHYLOCOCCUS AUREUS METALLOPROTEINASE

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