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1dib

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY345899

Method: X-RAY DIFFRACTION D_max: 80.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dib
deposition_date	1999-11-29
title	HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY345899
keywords	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	26.26 Å
rg_electron	25.45 Å
i0	71064200.00
molecular_weight	64554.0 kDa
excluded_volume	80464 Å³
envelope_volume	96912 Å³
shell_volume	31140 Å³
envelope_diameter	82.8 Å
shell_rg	33.36 Å
envelope_rg	25.65 Å
shape_rg	25.48 Å
total_rg	26.20 Å
total_atoms	4519
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	80.7 Å
rg_real	26.15 Å
rg_real_error	0.47 Å
i0_real	7.1060e+07
i0_real_error	9.9920e+05
rg_reciprocal	26.19 Å
i0_reciprocal	71070000.0000
total_estimate	0.9102
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.6 Å
skewness	0.209
kurtosis	-0.509
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: 0.949; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.992

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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	4629

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	4-(7-AMINO-9-HYDROXY-1-OXO-3,3A,4,5-TETRAHYDRO-2,5,6,8,9B-PENTAAZA-CYCLOPENTA[A]NAPHTHALEN-2-YL)-PHENYLCARBONYL-GLUTAMI C ACID
formula_weight	471.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	110

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6. Citations (2)

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length_a	67.490 Å
length_b	136.370 Å
length_c	61.380 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	2.700 Å
resolution_low	15.000 Å
r_factor	0.2080
r_work	0.2080
r_free	0.2400

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

HUMAN METHYLENETETRAHYDROFOLATE DEHYDROGENASE / CYCLOHYDROLASE COMPLEXED WITH NADP AND INHIBITOR LY345899

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