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1dia

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY249543

Method: X-RAY DIFFRACTION D_max: 80.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dia
deposition_date	1999-11-29
title	HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY249543
keywords	TETRAHYDROFOLATE, DEHYDROGENASE, CYCLOHYDROLASE, NADP, INHIBITOR, ROSSMANN FOLD, OXIDOREDUCTASE, HYDROLASE; OXIDOREDUCTASE,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	26.35 Å
rg_electron	25.53 Å
i0	70914300.00
molecular_weight	64619.0 kDa
excluded_volume	80620 Å³
envelope_volume	98050 Å³
shell_volume	31376 Å³
envelope_diameter	83.1 Å
shell_rg	33.47 Å
envelope_rg	25.74 Å
shape_rg	25.56 Å
total_rg	26.29 Å
total_atoms	4524
n_residues	580
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	80.9 Å
rg_real	26.25 Å
rg_real_error	0.45 Å
i0_real	7.0910e+07
i0_real_error	8.7610e+05
rg_reciprocal	26.28 Å
i0_reciprocal	70920000.0000
total_estimate	0.9003
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.7 Å
skewness	0.206
kurtosis	-0.505
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	11600000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.952; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.846

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	METHYLENETETRAHYDROFOLATE DEHYDROGENASE/CYCLOHYDROLASE
formula_weight	33338.4 kDa
ec_number	1.5.1.5, 3.5.4.9
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4720

MAPAEILNGKEISAQIRARLKNQVTQLKEQVPGFTPRLAILQVGNRDDSNLYINVKLKAAEEIGIKATHIKLPRTTTESEVMKYITSLNEDSTVHGFLVQLPLDSENSINTEEVINAIAPEKDVDGLTSINAGRLARGDLNDCFIPCTPKGCLELIKETGVPIAGRHAVVVGRSKIVGAPMHDLLLWNNATVTTCHSKTAHLDEEVNKGDILVVATGQPEMVKGEWIKPGAIVIDCGINYVPDDKKPNGRKVVGDVAYDEAKERASFITPVPGGVGPMTVAMLMQSTVESAKRFLEKFKPGKWMIQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	[[[2-AMINO-5,6,7,8-TETRAHYDRO-4-HYDROXY-PYRIDO[2,3-D]PYRIMIDIN-6-YL]-ETHYL]-PHENYL]-CARBONYL-GLUTAMIC ACID
formula_weight	443.5 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	195

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6. Citations (2)

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length_a	67.871 Å
length_b	136.396 Å
length_c	61.649 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.200 Å
resolution_low	15.000 Å
r_factor	0.2270
r_work	0.2270
r_free	0.2640

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

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY249543

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