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1di9

THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE

Method: X-RAY DIFFRACTION D_max: 72.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1di9
deposition_date	1999-11-29
title	THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
keywords	SERINE/THREONINE PROTEIN KINASE, MAP KINASE, P38, TRANSFERASE; TRANSFERASE
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	22.53 Å
rg_electron	21.58 Å
i0	25976500.00
molecular_weight	39692.0 kDa
excluded_volume	49992 Å³
envelope_volume	58737 Å³
shell_volume	22940 Å³
envelope_diameter	72.9 Å
shell_rg	28.05 Å
envelope_rg	21.69 Å
shape_rg	21.58 Å
total_rg	22.43 Å
total_atoms	2798
n_residues	348
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	72.7 Å
rg_real	22.48 Å
rg_real_error	0.42 Å
i0_real	2.5980e+07
i0_real_error	3.2190e+05
rg_reciprocal	22.49 Å
i0_reciprocal	25980000.0000
total_estimate	0.8961
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.4 Å
skewness	0.308
kurtosis	-0.321
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	5554000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.883; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	P38 KINASE
formula_weight	41343.2 kDa
ec_number	2.7.1.-
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2859

MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES

Source

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

Entity 2 non-polymer

description	4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
formula_weight	327.4 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	61

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6. Citations (1)

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length_a	45.176 Å
length_b	84.862 Å
length_c	127.015 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	2.600 Å
resolution_low	40.000 Å
r_factor	—
r_work	0.2090
r_free	0.2530

fit	/app/data/saxs_computation/di/1di9/1di9.fit
pddf	/app/data/pr_computation/di/1di9/1di9.pr.out
profile	/app/data/saxs_computation/di/1di9/1di9.dat

THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE IN COMPLEX WITH 4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE

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