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9r0u

Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide

Method: X-RAY DIFFRACTION D_max: 117.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r0u
deposition_date	2025-04-24
title	Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
keywords	CA XII, CA 12, CARBONIC ANHYDRASE XII, CARBONIC ANHYDRASE 12, LYASE; LYASE
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	35.00 Å
rg_electron	34.69 Å
i0	427152000.00
molecular_weight	111860.0 kDa
excluded_volume	108170 Å³
envelope_volume	185580 Å³
shell_volume	44464 Å³
envelope_diameter	120.0 Å
shell_rg	41.31 Å
envelope_rg	34.35 Å
shape_rg	34.69 Å
total_rg	35.01 Å
total_atoms	8458
n_residues	1040
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	117.3 Å
rg_real	35.01 Å
rg_real_error	1.12 Å
i0_real	4.2720e+08
i0_real_error	7.0690e+06
rg_reciprocal	35.01 Å
i0_reciprocal	427200000.0000
total_estimate	0.8803
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	36.5 Å
skewness	0.301
kurtosis	-0.458
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	125100000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.871; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.853

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Carbonic anhydrase 12
formula_weight	29857.2 kDa
ec_number	4.2.1.1
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	9350

ASKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide
formula_weight	484.6 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	886

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6. Citations (1)

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length_a	46.591 Å
length_b	67.125 Å
length_c	80.460 Å
angle_alpha	81.54 °
angle_beta	84.30 °
angle_gamma	86.47 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.190 Å
resolution_low	47.640 Å
r_factor	0.1672
r_work	0.1657
r_free	0.1940

fit	/app/data/saxs_computation/r0/9r0u/9r0u.fit
pddf	/app/data/pr_computation/r0/9r0u/9r0u.pr.out
profile	/app/data/saxs_computation/r0/9r0u/9r0u.dat

Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide

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