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1dig

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY374571

Method: X-RAY DIFFRACTION D_max: 82.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dig
deposition_date	1999-11-29
title	HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY374571
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	26.30 Å
rg_electron	25.48 Å
i0	71414200.00
molecular_weight	64668.0 kDa
excluded_volume	80605 Å³
envelope_volume	97611 Å³
shell_volume	31301 Å³
envelope_diameter	82.9 Å
shell_rg	33.45 Å
envelope_rg	25.69 Å
shape_rg	25.52 Å
total_rg	26.24 Å
total_atoms	4527
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	82.2 Å
rg_real	26.20 Å
rg_real_error	0.56 Å
i0_real	7.1410e+07
i0_real_error	9.9430e+05
rg_reciprocal	26.23 Å
i0_reciprocal	71420000.0000
total_estimate	0.9074
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	30.1 Å
skewness	0.205
kurtosis	-0.507
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	11870000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.935; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.988

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	4751

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	;[[N'-(2,5-DIAMINO-6-HYDROXY-PYRIMIDIN-4-YL)-UREAYL]-PHEN-4-YL]-CARBONYL-GLUTAMIC ACID ;
formula_weight	433.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	218

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6. Citations (2)

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length_a	67.889 Å
length_b	136.419 Å
length_c	61.579 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	0.2260
r_work	0.2260
r_free	0.2670

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