SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX

Method: X-RAY DIFFRACTION D_max: 53.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1avt
deposition_date	1997-09-19
title	SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX
keywords	SERINE PROTEASE, HYDROLASE, BORONIC ACID INHIBITORS; SERINE PROTEASE
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	17.81 Å
rg_electron	16.56 Å
i0	14002100.00
molecular_weight	27575.0 kDa
excluded_volume	34218 Å³
envelope_volume	37011 Å³
shell_volume	18191 Å³
envelope_diameter	53.4 Å
shell_rg	23.28 Å
envelope_rg	16.78 Å
shape_rg	16.57 Å
total_rg	17.49 Å
total_atoms	1938
n_residues	273
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	53.0 Å
rg_real	17.63 Å
rg_real_error	0.20 Å
i0_real	1.4000e+07
i0_real_error	1.4680e+05
rg_reciprocal	17.66 Å
i0_reciprocal	14000000.0000
total_estimate	0.9031
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	23.6 Å
skewness	0.010
kurtosis	-0.540
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4652000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.925; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.969; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (5)

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length_a	53.000 Å
length_b	55.400 Å
length_c	76.600 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	8.000 Å
r_factor	0.1570
r_work	0.1570
r_free	0.2260

description	SUBTILISIN CARLSBERG, TYPE VIII
formula_weight	27546.7 kDa
ec_number	3.4.21.62
src_method	nat
entity_count	1

type	polypeptide(L)
strand_id	A
atom_count	2090

SUBTILISIN CARLSBERG D-PARA-CHLOROPHENYL-1-ACETAMIDO BORONIC ACID INHIBITOR 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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 non-polymer

Entity 3 water

6. Citations (5)

7. Files & Curves (10)

Files (7)

Curves (3)

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	152

fit	/app/data/saxs_computation/av/1avt/1avt.fit
pddf	/app/data/pr_computation/av/1avt/1avt.pr.out
profile	/app/data/saxs_computation/av/1avt/1avt.dat