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1c87

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

Method: X-RAY DIFFRACTION D_max: 65.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c87
deposition_date	2000-04-16
title	;CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B 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	19.99 Å
rg_electron	18.86 Å
i0	21359100.00
molecular_weight	34807.0 kDa
excluded_volume	43362 Å³
envelope_volume	48047 Å³
shell_volume	20948 Å³
envelope_diameter	69.7 Å
shell_rg	25.74 Å
envelope_rg	19.21 Å
shape_rg	18.85 Å
total_rg	19.80 Å
total_atoms	2445
n_residues	297
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	65.1 Å
rg_real	19.89 Å
rg_real_error	0.44 Å
i0_real	2.1360e+07
i0_real_error	2.6990e+05
rg_reciprocal	19.91 Å
i0_reciprocal	21360000.0000
total_estimate	0.8032
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.7 Å
skewness	0.223
kurtosis	-0.308
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0000
highest_alpha	4699000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.813; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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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	34720.6 kDa
ec_number	3.1.3.48
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2628

MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

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	183

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6. Citations (1)

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length_a	87.898 Å
length_b	87.898 Å
length_c	103.092 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	2.100 Å
resolution_low	6.000 Å
r_factor	0.1940
r_work	0.1940
r_free	0.2740

fit	/app/data/saxs_computation/c8/1c87/1c87.fit
pddf	/app/data/pr_computation/c8/1c87/1c87.pr.out
profile	/app/data/saxs_computation/c8/1c87/1c87.dat

;CRYSTAL STRUCTURE OF PROTEIN TYROSINE PHOSPHATASE 1B 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