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9rbn

Structure of an ancestral bifunctional dehalogenase-luciferase enzyme Anc238Loc, space group C121

Method: X-RAY DIFFRACTION D_max: 91.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rbn
deposition_date	2025-05-27
last_revision	2026-05-27
title	Structure of an ancestral bifunctional dehalogenase-luciferase enzyme Anc238Loc, space group C121
keywords	bifunctional dehalogenase-luciferase enzyme, HYDROLASE; HYDROLASE
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	28.78 Å
rg_electron	28.07 Å
i0	76535100.00
molecular_weight	70872.0 kDa
excluded_volume	89532 Å³
envelope_volume	104540 Å³
shell_volume	31298 Å³
envelope_diameter	91.2 Å
shell_rg	35.04 Å
envelope_rg	28.00 Å
shape_rg	28.06 Å
total_rg	28.80 Å
total_atoms	5004
n_residues	607
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	91.5 Å
rg_real	28.84 Å
rg_real_error	0.57 Å
i0_real	7.6540e+07
i0_real_error	1.2040e+06
rg_reciprocal	28.82 Å
i0_reciprocal	76530000.0000
total_estimate	0.8795
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	28.3 Å
skewness	0.373
kurtosis	-0.597
angular_range	— – 0.2750 Å⁻¹
current_alpha	0.0001
highest_alpha	46640000.0000
n_real_points	56
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.941; Smooth: 0.897

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Ancestral bifunctional dehalogenase-luciferase enzyme Anc238Loc
formula_weight	36923.3 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5638

MVSHPQSTRPLITADEWWGKCKKINVLDSYMSYYDSEPHNLSGKNTVVFLHGNPTSSYLWRNIIPHVEPIARCLAPDLIGMGRSGKLGNGSYRFLDHYKYLSAWFDALKLPEKITIVCHDWGSGLGFHWCHEHPDRVKAIVHMESVVQPIRSWETWPDIARDIFQALRSDAGEEMILKKNFFIERLLPSSIMRKLRPEEMDAYREPFKEKGESRRPMLTWPREIPIEGEGPEDVLKIVSDYHAFMKASEDLPKLFIEADPGFFSKAITEIAKQWPNTKVVKVKGLHFLQEDSPDEIGNAIKEFLEKVFKTNSHHHHHH

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli

Entity 2 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	PENTAETHYLENE GLYCOL
formula_weight	238.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	560

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6. Citations (1)

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length_a	83.501 Å
length_b	81.773 Å
length_c	91.726 Å
angle_alpha	90.00 °
angle_beta	99.57 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.598 Å
resolution_low	45.224 Å
r_factor	0.1606
r_work	0.1587
r_free	0.1988

fit	/app/data/saxs_computation/rb/9rbn/9rbn.fit
pddf	/app/data/pr_computation/rb/9rbn/9rbn.pr.out
profile	/app/data/saxs_computation/rb/9rbn/9rbn.dat

Structure of an ancestral bifunctional dehalogenase-luciferase enzyme Anc238Loc, space group C121

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