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9u9u

;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid ;

Method: X-RAY DIFFRACTION D_max: 111.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u9u
deposition_date	2025-03-29
last_revision	2025-12-31
title	;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid ;
keywords	Fluoroacetate dehalogenase, TRANSFERASE; TRANSFERASE
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	35.24 Å
rg_electron	34.68 Å
i0	505746000.00
molecular_weight	123440.0 kDa
excluded_volume	120150 Å³
envelope_volume	196960 Å³
shell_volume	46009 Å³
envelope_diameter	112.1 Å
shell_rg	42.36 Å
envelope_rg	34.28 Å
shape_rg	34.69 Å
total_rg	35.03 Å
total_atoms	9380
n_residues	1192
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	111.4 Å
rg_real	35.13 Å
rg_real_error	0.66 Å
i0_real	5.0570e+08
i0_real_error	6.7000e+06
rg_reciprocal	35.20 Å
i0_reciprocal	505800000.0000
total_estimate	0.8922
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	52.0 Å
skewness	0.140
kurtosis	-0.632
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	891100000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.916; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.845

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Fluoroacetate dehalogenase
formula_weight	33646.2 kDa
ec_number	3.8.1.3
mutation	K181M,W185Y,H280A
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	9622

MPDLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKAMLASYTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIAQSAATPLDVWRKWASDVQGAPIESGAFLPEEAPDQTAEALVRFFSAAP

Source

organism	Rhodopseudomonas palustris CGA009
ncbi_taxonomy_id	258594
host_organism	Escherichia coli

Entity 2 non-polymer

description	3-[4-(trifluoromethyl)phenyl]propanoic acid
formula_weight	218.2 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	233

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6. Citations (1)

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length_a	84.698 Å
length_b	86.952 Å
length_c	86.020 Å
angle_alpha	90.00 °
angle_beta	109.28 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.600 Å
resolution_low	26.650 Å
r_factor	0.1987
r_work	0.1956
r_free	0.2542

fit	/app/data/saxs_computation/u9/9u9u/9u9u.fit
pddf	/app/data/pr_computation/u9/9u9u/9u9u.pr.out
profile	/app/data/saxs_computation/u9/9u9u/9u9u.dat

;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Lys/Trp185Tyr/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid ;

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