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1ddr

MOLECULE: DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH METHOTREXATE AND UREA

Method: X-RAY DIFFRACTION D_max: 74.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ddr
deposition_date	1995-06-29
title	MOLECULE: DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH METHOTREXATE AND UREA
keywords	OXIDO-REDUCTASE, OXIDOREDUCTASE; OXIDOREDUCTASE
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	23.31 Å
rg_electron	22.65 Å
i0	24443600.00
molecular_weight	36815.0 kDa
excluded_volume	45580 Å³
envelope_volume	54986 Å³
shell_volume	21021 Å³
envelope_diameter	75.4 Å
shell_rg	28.62 Å
envelope_rg	22.57 Å
shape_rg	22.61 Å
total_rg	23.49 Å
total_atoms	2592
n_residues	318
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	74.2 Å
rg_real	23.36 Å
rg_real_error	0.42 Å
i0_real	2.4440e+07
i0_real_error	3.1050e+05
rg_reciprocal	23.35 Å
i0_reciprocal	24440000.0000
total_estimate	0.6901
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	25.1 Å
skewness	0.393
kurtosis	-0.427
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	5694000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.894; Stabil: 1.000; Sysdev: 0.115; Positv: 1.000; Valcen: 0.980; Smooth: 0.959

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	DIHYDROFOLATE REDUCTASE
formula_weight	18019.3 kDa
ec_number	1.5.1.3
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2771

MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	METHOTREXATE
formula_weight	454.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	UREA
formula_weight	60.1 kDa
src_method	syn
entity_count	5

Entity 5 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	179

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6. Citations (1)

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length_a	93.181 Å
length_b	93.185 Å
length_c	73.886 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 61
int_tables_number	169
crystal_system	—

resolution	2.450 Å
resolution_low	10.000 Å
r_factor	0.1560
r_work	0.1560
r_free	0.1710

fit	/app/data/saxs_computation/dd/1ddr/1ddr.fit
pddf	/app/data/pr_computation/dd/1ddr/1ddr.pr.out
profile	/app/data/saxs_computation/dd/1ddr/1ddr.dat