cis-CaaD E114D mutant with a covalent intermediates of the hydration of acetylenecarboxylic acid

entry_id	9ytu
deposition_date	2025-10-21
last_revision	2025-11-05
title	cis-CaaD E114D mutant with a covalent intermediates of the hydration of acetylenecarboxylic acid
keywords	cis-CaaD. acetylenecarboxylic acid, tautomerase, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

rg_guinier	21.65 Å
rg_electron	20.60 Å
i0	76516200.00
molecular_weight	45398.0 kDa
excluded_volume	43486 ų
envelope_volume	67578 ų
shell_volume	26328 ų
envelope_diameter	64.9 Å
shell_rg	28.22 Å
envelope_rg	20.78 Å
shape_rg	20.57 Å
total_rg	21.26 Å
total_atoms	3441
n_residues	433
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	63.9 Å
rg_real	21.47 Å
rg_real_error	0.20 Å
i0_real	7.6520e+07
i0_real_error	9.0310e+05
rg_reciprocal	21.51 Å
i0_reciprocal	76520000.0000
total_estimate	0.9100
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.7 Å
skewness	0.123
kurtosis	-0.489
angular_range	— – 0.3650 Å−1
current_alpha	0.0000
highest_alpha	21230000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.951; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.991

Unit Cell

length_a	60.256 Å
length_b	98.828 Å
length_c	142.409 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	C 2 2 21
int_tables_number	20
crystal_system	orthorhombic

Refinement

resolution	2.510 Å
resolution_low	35.600 Å
r_factor	0.1948
r_work	0.1876
r_free	0.2600

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/yt/9ytu/pr_distribution.json
• pr_output /app/data/pr_computation/yt/9ytu/9ytu.pr.out
• pr_plot /app/data/visualization/pr_computation/yt/9ytu/9ytu_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/yt/9ytu/9ytu.dat
• saxs_fit /app/data/saxs_computation/yt/9ytu/9ytu.fit
• saxs_log /app/data/saxs_computation/yt/9ytu/9ytu.log
• saxs_plot /app/data/visualization/saxs_computation/yt/9ytu/9ytu_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/yt/9ytu/9ytu.fit
pddf	/app/data/pr_computation/yt/9ytu/9ytu.pr.out
profile	/app/data/saxs_computation/yt/9ytu/9ytu.dat