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9ue2

;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Ser/Trp185Gly/His280Ala with (S)-2-fluoro-3-(4-(trifluoromethyl)phenyl)propanoic acid ;

Method: X-RAY DIFFRACTION D_max: 88.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ue2
deposition_date	2025-04-07
last_revision	2025-12-31
title	;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Ser/Trp185Gly/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	27.39 Å
rg_electron	26.90 Å
i0	131578000.00
molecular_weight	61339.0 kDa
excluded_volume	59604 Å³
envelope_volume	94504 Å³
shell_volume	29860 Å³
envelope_diameter	94.4 Å
shell_rg	33.81 Å
envelope_rg	27.04 Å
shape_rg	26.90 Å
total_rg	27.41 Å
total_atoms	4662
n_residues	590
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	88.9 Å
rg_real	27.53 Å
rg_real_error	0.61 Å
i0_real	1.3160e+08
i0_real_error	1.9510e+06
rg_reciprocal	27.49 Å
i0_reciprocal	131600000.0000
total_estimate	0.8675
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.6 Å
skewness	0.467
kurtosis	-0.425
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	65760000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.803; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.956; Smooth: 0.907

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Fluoroacetate dehalogenase
formula_weight	33496.0 kDa
ec_number	3.8.1.3
mutation	K181S,W185G,H280A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5418

MPDLADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHDRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKASLASGTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIAQSAATPLDVWRKWASDVQGAPIESGAFLPEEAPDQTAEALVRFFSAAP

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	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	740

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6. Citations (1)

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length_a	41.846 Å
length_b	79.387 Å
length_c	84.884 Å
angle_alpha	90.00 °
angle_beta	103.69 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.379 Å
resolution_low	40.657 Å
r_factor	0.1625
r_work	0.1621
r_free	0.1798

fit	/app/data/saxs_computation/ue/9ue2/9ue2.fit
pddf	/app/data/pr_computation/ue/9ue2/9ue2.pr.out
profile	/app/data/saxs_computation/ue/9ue2/9ue2.dat

;Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Lys181Ser/Trp185Gly/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