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1dui

;Subtilisin BPN' from Bacillus amyloliquefaciens, crystal growth mutant ;

Method: X-RAY DIFFRACTION D_max: 50.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dui
deposition_date	2000-01-17
title	;Subtilisin BPN' from Bacillus amyloliquefaciens, crystal growth mutant ;
keywords	SERINE PROTEASE, 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	17.52 Å
rg_electron	16.34 Å
i0	13363400.00
molecular_weight	26773.0 kDa
excluded_volume	33188 Å³
envelope_volume	35231 Å³
shell_volume	17607 Å³
envelope_diameter	51.4 Å
shell_rg	22.95 Å
envelope_rg	16.57 Å
shape_rg	16.35 Å
total_rg	17.25 Å
total_atoms	1881
n_residues	266
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	50.4 Å
rg_real	17.36 Å
rg_real_error	0.15 Å
i0_real	1.3360e+07
i0_real_error	1.3190e+05
rg_reciprocal	17.38 Å
i0_reciprocal	13360000.0000
total_estimate	0.8346
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.8 Å
skewness	0.029
kurtosis	-0.529
angular_range	— – 0.4550 Å⁻¹
current_alpha	0.0000
highest_alpha	3895000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.958; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	;PROTEIN (SUBTILISIN BPN') ;
formula_weight	26647.6 kDa
ec_number	3.4.21.62
mutation	Q2K, S3C, P5S, K43N, M50F, A73L, Q206C, Y217K, N218S, D259N, DELETION (75-83)
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1983

AKCVSYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVAGGASFVPSETNPFQDNNSHGTHVAGTVLAVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSICSTLPGNKYGAKSGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGNSFYYGKGLINVQAAAQ

Source

organism	Bacillus amyloliquefaciens
ncbi_taxonomy_id	1390
host_organism	Bacillus amyloliquefaciens

Entity 2 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DIISOPROPYL PHOSPHONATE
formula_weight	166.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	102

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6. Citations (1)

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length_a	46.289 Å
length_b	58.527 Å
length_c	85.168 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	2.000 Å
resolution_low	20.000 Å
r_factor	0.2000
r_work	0.2000
r_free	0.2830

fit	/app/data/saxs_computation/du/1dui/1dui.fit
pddf	/app/data/pr_computation/du/1dui/1dui.pr.out
profile	/app/data/saxs_computation/du/1dui/1dui.dat

;Subtilisin BPN' from Bacillus amyloliquefaciens, crystal growth mutant ;

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