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1a2q

;SUBTILISIN BPN' MUTANT 7186 ;

Method: X-RAY DIFFRACTION D_max: 53.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a2q
deposition_date	1998-01-08
title	;SUBTILISIN BPN' MUTANT 7186 ;
keywords	HYDROLASE, SERINE PROTEASE, SPORULATION; 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	17.87 Å
rg_electron	16.69 Å
i0	14392400.00
molecular_weight	27856.0 kDa
excluded_volume	34543 Å³
envelope_volume	37689 Å³
shell_volume	18374 Å³
envelope_diameter	54.9 Å
shell_rg	23.38 Å
envelope_rg	16.93 Å
shape_rg	16.70 Å
total_rg	17.62 Å
total_atoms	1953
n_residues	274
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	53.2 Å
rg_real	17.70 Å
rg_real_error	0.23 Å
i0_real	1.4390e+07
i0_real_error	1.6710e+05
rg_reciprocal	17.72 Å
i0_reciprocal	14390000.0000
total_estimate	0.7523
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.7 Å
skewness	0.027
kurtosis	-0.527
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4911000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.927; Stabil: 0.999; Sysdev: 0.346; Positv: 1.000; Valcen: 0.971; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	;SUBTILISIN BPN' ;
formula_weight	27679.7 kDa
ec_number	3.4.21.62
mutation	T22C, S87C, G169A, N218S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2153

AQSVPYGVSQIKAPALHSQGYCGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPCASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPAKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYSGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ

Source

organism	Bacillus amyloliquefaciens
ncbi_taxonomy_id	1390
host_organism	Bacillus subtilis

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ACETONE
formula_weight	58.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	186

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6. Citations (4)

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length_a	41.640 Å
length_b	79.450 Å
length_c	37.260 Å
angle_alpha	90.00 °
angle_beta	114.53 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.800 Å
resolution_low	10.000 Å
r_factor	—
r_work	0.1450
r_free	—

fit	/app/data/saxs_computation/a2/1a2q/1a2q.fit
pddf	/app/data/pr_computation/a2/1a2q/1a2q.pr.out
profile	/app/data/saxs_computation/a2/1a2q/1a2q.dat

;SUBTILISIN BPN' MUTANT 7186 ;

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