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1bav

CARBOXYPEPTIDASE A COMPLEXED WITH 2-BENZYL-3-IODO-PROPANOIC ACID (BIP)

Method: X-RAY DIFFRACTION D_max: 127.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bav
deposition_date	1996-11-14
title	CARBOXYPEPTIDASE A COMPLEXED WITH 2-BENZYL-3-IODO-PROPANOIC ACID (BIP)
keywords	HYDROLASE, CARBOXYPEPTIDASE, ZINC, ZYMOGEN; CARBOXYPEPTIDASE
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	38.02 Å
rg_electron	37.75 Å
i0	281427000.00
molecular_weight	138480.0 kDa
excluded_volume	173770 Å³
envelope_volume	212520 Å³
shell_volume	47352 Å³
envelope_diameter	131.0 Å
shell_rg	42.95 Å
envelope_rg	37.20 Å
shape_rg	37.74 Å
total_rg	38.11 Å
total_atoms	9796
n_residues	1228
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	127.8 Å
rg_real	38.08 Å
rg_real_error	1.13 Å
i0_real	2.8140e+08
i0_real_error	4.5290e+06
rg_reciprocal	38.04 Å
i0_reciprocal	281400000.0000
total_estimate	0.8711
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	51.7 Å
skewness	0.325
kurtosis	-0.408
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	129200000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.858; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.981; Smooth: 0.765

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CARBOXYPEPTIDASE A
formula_weight	34718.8 kDa
ec_number	3.4.17.1
src_method	nat
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10371

ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNNLY

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	2-BENZYL-3-IODOPROPANOIC ACID
formula_weight	290.1 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	575

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6. Citations (1)

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length_a	105.700 Å
length_b	60.500 Å
length_c	91.800 Å
angle_alpha	90.00 °
angle_beta	97.20 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.600 Å
resolution_low	— Å
r_factor	0.1720
r_work	0.1720
r_free	0.2130

fit	/app/data/saxs_computation/ba/1bav/1bav.fit
pddf	/app/data/pr_computation/ba/1bav/1bav.pr.out
profile	/app/data/saxs_computation/ba/1bav/1bav.dat