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9vpu

Crystal structure of the C131A mutant of Trypanosoma brucei DHODH in FMN-reduced, dihydroorotate-bound form

Method: X-RAY DIFFRACTION D_max: 109.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vpu
deposition_date	2025-07-04
title	Crystal structure of the C131A mutant of Trypanosoma brucei DHODH in FMN-reduced, dihydroorotate-bound form
keywords	Ping-Pong Reaction Mechanism, Substrate/Product-enzyme interactions., FLAVOPROTEIN; FLAVOPROTEIN
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	34.35 Å
rg_electron	33.83 Å
i0	290402000.00
molecular_weight	139850.0 kDa
excluded_volume	175810 Å³
envelope_volume	204190 Å³
shell_volume	48917 Å³
envelope_diameter	111.7 Å
shell_rg	41.42 Å
envelope_rg	33.79 Å
shape_rg	33.82 Å
total_rg	34.38 Å
total_atoms	9818
n_residues	1252
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	109.2 Å
rg_real	34.26 Å
rg_real_error	0.63 Å
i0_real	2.9040e+08
i0_real_error	4.4760e+06
rg_reciprocal	34.32 Å
i0_reciprocal	290400000.0000
total_estimate	0.7023
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	40.4 Å
skewness	0.192
kurtosis	-0.613
angular_range	— – 0.2300 Å⁻¹
current_alpha	0.0000
highest_alpha	110500000.0000
n_real_points	47
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 0.122; Positv: 1.000; Valcen: 1.000; Smooth: 0.939

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Dihydroorotate dehydrogenase (fumarate)
formula_weight	34441.6 kDa
ec_number	1.3.98.1
mutation	A115V,C131A
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10149

GPGSMSLKVNILGHEFSNPFMNAAGVLCTTEEDLRRMTESESGSLIGKSCTLAPRTGNPEPRYFGLPLGSINSMGLPNLGVDFYLSYAAQTHDYSRKPLFLSMSGLSVEESVEMVKKLVPITKEKGTILELNLSAPNVPGKPQVGYDFDTTRTYLQKVSEAYGLPFGVKMPPYFDIAHFDMAAAVLNDFPLVKFITCVNSIGNGLVIDPANETVVIKPKQGFGGLGGKYVLPTALANVNAFFRRCPDKLVFGCGGVYSGEEAFLHILAGASMVQVGTALHDEGPIIFARLNKELQEIMTNKGYKTLDEFRGRVKTMD

Source

organism	Trypanosoma brucei brucei TREU927
ncbi_taxonomy_id	185431
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

Entity 2 non-polymer

description	1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL
formula_weight	458.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
formula_weight	158.1 kDa
src_method	nat
entity_count	4

Entity 4 non-polymer

description	MALONATE ION
formula_weight	102.0 kDa
src_method	nat
entity_count	11

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	311

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6. Citations (1)

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length_a	140.052 Å
length_b	146.329 Å
length_c	65.619 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.000 Å
resolution_low	50.000 Å
r_factor	0.1760
r_work	0.1743
r_free	0.2075

fit	/app/data/saxs_computation/vp/9vpu/9vpu.fit
pddf	/app/data/pr_computation/vp/9vpu/9vpu.pr.out
profile	/app/data/saxs_computation/vp/9vpu/9vpu.dat