Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Trp185Tyr/His280Ala with 2-fluoro-3-phenylpropanoic acid

Method: X-RAY DIFFRACTION D_max: 75.4 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9u9l
deposition_date	2025-03-28
last_revision	2026-04-01
title	Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Trp185Tyr/His280Ala with 2-fluoro-3-phenylpropanoic acid
keywords	Fluoroacetate dehalogenase, TRANSFERASE; TRANSFERASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	27.34 Å
rg_electron	26.86 Å
i0	131758000.00
molecular_weight	61527.0 kDa
excluded_volume	59864 Å³
envelope_volume	93553 Å³
shell_volume	29625 Å³
envelope_diameter	94.8 Å
shell_rg	33.73 Å
envelope_rg	27.05 Å
shape_rg	26.85 Å
total_rg	27.37 Å
total_atoms	4680
n_residues	593
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

▼

3. P(r) Analysis (GNOM)

dmax	75.4 Å
rg_real	26.44 Å
rg_real_error	0.11 Å
i0_real	1.2640e+08
i0_real_error	1.2830e+06
rg_reciprocal	27.45 Å
i0_reciprocal	131800000.0000
total_estimate	0.6723
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	27.3 Å
skewness	0.421
kurtosis	-0.491
angular_range	— – 0.2900 Å⁻¹
current_alpha	2.8300
highest_alpha	72490000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.938; Stabil: 0.981; Sysdev: 0.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (2)

▶

6. Citations (1)

▶

length_a	41.782 Å
length_b	79.084 Å
length_c	85.095 Å
angle_alpha	90.00 °
angle_beta	103.72 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.467 Å
resolution_low	41.334 Å
r_factor	0.1720
r_work	0.1715
r_free	0.1947

description	Fluoroacetate dehalogenase
formula_weight	33395.9 kDa
ec_number	3.8.1.3
mutation	W181Y,H280A
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	5176

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - Trp185Tyr/His280Ala with 2-fluoro-3-phenylpropanoic 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

5. Entities & Polymer Info (2)

Entity 1 polymer

Polymer

Source

Entity 2 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Rhodopseudomonas palustris CGA009
ncbi_taxonomy_id	258594
host_organism	Escherichia coli BL21(DE3)

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	488

fit	/app/data/saxs_computation/u9/9u9l/9u9l.fit
pddf	/app/data/pr_computation/u9/9u9l/9u9l.pr.out
profile	/app/data/saxs_computation/u9/9u9l/9u9l.dat