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1c86

;CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ;

Method: X-RAY DIFFRACTION D_max: 64.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c86
deposition_date	2000-04-16
title	;CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ;
keywords	HYDROLASE, PHOSPHORYLATION, LIGAND, INHIBITOR; 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	19.94 Å
rg_electron	18.82 Å
i0	21023500.00
molecular_weight	34620.0 kDa
excluded_volume	43179 Å³
envelope_volume	47972 Å³
shell_volume	20928 Å³
envelope_diameter	66.9 Å
shell_rg	25.55 Å
envelope_rg	19.21 Å
shape_rg	18.81 Å
total_rg	19.74 Å
total_atoms	2432
n_residues	296
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	64.8 Å
rg_real	19.83 Å
rg_real_error	0.33 Å
i0_real	2.1020e+07
i0_real_error	2.6870e+05
rg_reciprocal	19.84 Å
i0_reciprocal	21020000.0000
total_estimate	0.8848
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.6 Å
skewness	0.223
kurtosis	-0.312
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0000
highest_alpha	4717000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.837; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (PROTEIN-TYROSINE PHOSPHATASE 1B)
formula_weight	34661.5 kDa
ec_number	3.1.3.48
mutation	R47V, D48N
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2560

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYVNVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
formula_weight	271.2 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	128

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6. Citations (1)

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length_a	88.274 Å
length_b	88.274 Å
length_c	104.501 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.300 Å
resolution_low	6.000 Å
r_factor	0.1940
r_work	0.1940
r_free	0.2620

fit	/app/data/saxs_computation/c8/1c86/1c86.fit
pddf	/app/data/pr_computation/c8/1c86/1c86.pr.out
profile	/app/data/saxs_computation/c8/1c86/1c86.dat

;CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B (R47V,D48N) COMPLEXED WITH 2-(OXALYL-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ;

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