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1df7

DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH AND METHOTREXATE

Method: X-RAY DIFFRACTION D_max: 53.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1df7
deposition_date	1999-11-17
title	DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH NADPH AND METHOTREXATE
keywords	;DIHYDROFOLATE REDUCTASE, STRUCTURE-BASED INHIBITOR DESIGN, FOLATEANALOGS, ROSSMANN FOLD, NICOTINAMIDE ADENINE DINUCLEOTIDE, METHOTREXATE, TUBERCULOSIS, 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	16.31 Å
rg_electron	15.06 Å
i0	7826380.00
molecular_weight	19303.0 kDa
excluded_volume	23662 Å³
envelope_volume	26140 Å³
shell_volume	14480 Å³
envelope_diameter	52.2 Å
shell_rg	21.13 Å
envelope_rg	15.40 Å
shape_rg	15.04 Å
total_rg	16.15 Å
total_atoms	1354
n_residues	159
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	53.9 Å
rg_real	16.19 Å
rg_real_error	0.24 Å
i0_real	7.8260e+06
i0_real_error	8.6280e+04
rg_reciprocal	16.20 Å
i0_reciprocal	7826000.0000
total_estimate	0.8781
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.4 Å
skewness	0.134
kurtosis	-0.392
angular_range	— – 0.4900 Å⁻¹
current_alpha	0.0000
highest_alpha	2169000.0000
n_real_points	79
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.806; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	DIHYDROFOLATE REDUCTASE
formula_weight	17661.0 kDa
ec_number	1.5.1.3
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1549

MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	745.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	METHOTREXATE
formula_weight	454.4 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 6 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	60.510 Å
length_b	60.510 Å
length_c	58.830 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 41
int_tables_number	76
crystal_system	—

resolution	1.700 Å
resolution_low	50.000 Å
r_factor	0.1870
r_work	0.1870
r_free	0.2460

fit	/app/data/saxs_computation/df/1df7/1df7.fit
pddf	/app/data/pr_computation/df/1df7/1df7.pr.out
profile	/app/data/saxs_computation/df/1df7/1df7.dat