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1een

CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-D-A-D-BPA-PTYR-L-I-P-Q-Q-G

Method: X-RAY DIFFRACTION D_max: 66.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1een
deposition_date	2000-02-01
title	CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-D-A-D-BPA-PTYR-L-I-P-Q-Q-G
keywords	HYDROLASE, ACETYLATION, PHOSPHORYLATION, INHIBITION; 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	20.19 Å
rg_electron	19.04 Å
i0	22390000.00
molecular_weight	35881.0 kDa
excluded_volume	44821 Å³
envelope_volume	50815 Å³
shell_volume	21735 Å³
envelope_diameter	66.4 Å
shell_rg	26.05 Å
envelope_rg	19.48 Å
shape_rg	19.03 Å
total_rg	20.02 Å
total_atoms	2521
n_residues	304
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	66.1 Å
rg_real	20.09 Å
rg_real_error	0.34 Å
i0_real	2.2390e+07
i0_real_error	2.4930e+05
rg_reciprocal	20.11 Å
i0_reciprocal	22390000.0000
total_estimate	0.8821
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.5 Å
skewness	0.215
kurtosis	-0.339
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	5316000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.831; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.975

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PROTEIN TYROSINE PHOSPHATASE 1B
formula_weight	37349.6 kDa
ec_number	3.1.3.48
mutation	C215S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2821

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHSSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDLEPPPEHIPPPPRPPKRILEPHN

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

description	ALA-ASP-PBF-PTR-LEU-ILE-PRO
formula_weight	1022.0 kDa
src_method	syn
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

ADFYLIP

Entity 3 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ACETIC ACID
formula_weight	60.1 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	300

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6. Citations (6)

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length_a	66.348 Å
length_b	72.544 Å
length_c	88.466 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	1.900 Å
resolution_low	19.780 Å
r_factor	0.1880
r_work	0.1880
r_free	0.2170

fit	/app/data/saxs_computation/ee/1een/1een.fit
pddf	/app/data/pr_computation/ee/1een/1een.pr.out
profile	/app/data/saxs_computation/ee/1een/1een.dat

CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B COMPLEXED WITH ACETYL-D-A-D-BPA-PTYR-L-I-P-Q-Q-G

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 (5)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. Citations (6)

7. Files & Curves (10)

Files (7)

Curves (3)