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1alw

INHIBITOR AND CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN

Method: X-RAY DIFFRACTION D_max: 75.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1alw
deposition_date	1997-06-04
title	INHIBITOR AND CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN
keywords	CALCIUM BINDING, CALMODULIN LIKE, DOMAIN OF CYSTEIN PROTEASE; CALCIUM BINDING
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	21.70 Å
rg_electron	20.60 Å
i0	29312800.00
molecular_weight	40646.0 kDa
excluded_volume	50310 Å³
envelope_volume	58429 Å³
shell_volume	23415 Å³
envelope_diameter	79.7 Å
shell_rg	27.54 Å
envelope_rg	20.95 Å
shape_rg	20.63 Å
total_rg	21.37 Å
total_atoms	2824
n_residues	346
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	75.5 Å
rg_real	21.58 Å
rg_real_error	0.58 Å
i0_real	2.9310e+07
i0_real_error	3.9660e+05
rg_reciprocal	21.60 Å
i0_reciprocal	29310000.0000
total_estimate	0.7803
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	27.0 Å
skewness	0.208
kurtosis	-0.290
angular_range	— – 0.3650 Å⁻¹
current_alpha	0.0000
highest_alpha	8192000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.718; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CALPAIN
formula_weight	19883.5 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2928

EEVRQFRRLFAQLAGDDMEVSATELMNILNKVVTRHPDLKTDGFGIDTCRSMVAVMDSDTTGKLGFEEFKYLWNNIKKWQAIYKQFDVDRSGTIGSSELPGAFEAAGFHLNEHLYSMIIRRYSDEGGNMDFDNFISCLVRLDAMFRAFKSLDKDGTGQIQVNIQEWLQLTMYS

Source

organism	Sus scrofa
common_name	pig
ncbi_taxonomy_id	9823
host_organism	Escherichia coli

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	8

Entity 3 non-polymer

description	3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
formula_weight	308.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	104

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6. Citations (1)

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length_a	49.870 Å
length_b	80.460 Å
length_c	57.080 Å
angle_alpha	90.00 °
angle_beta	91.20 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.030 Å
resolution_low	8.000 Å
r_factor	0.2100
r_work	0.2100
r_free	0.2700

fit	/app/data/saxs_computation/al/1alw/1alw.fit
pddf	/app/data/pr_computation/al/1alw/1alw.pr.out
profile	/app/data/saxs_computation/al/1alw/1alw.dat

INHIBITOR AND CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN

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