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9r0l

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

Method: X-RAY DIFFRACTION D_max: 109.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r0l
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	33.57 Å
rg_electron	33.14 Å
i0	431368000.00
molecular_weight	112000.0 kDa
excluded_volume	108330 Å³
envelope_volume	184590 Å³
shell_volume	46086 Å³
envelope_diameter	118.5 Å
shell_rg	40.22 Å
envelope_rg	32.76 Å
shape_rg	33.14 Å
total_rg	33.52 Å
total_atoms	8472
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	109.1 Å
rg_real	33.53 Å
rg_real_error	0.93 Å
i0_real	4.3140e+08
i0_real_error	6.5910e+06
rg_reciprocal	33.55 Å
i0_reciprocal	431400000.0000
total_estimate	0.8924
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	39.5 Å
skewness	0.277
kurtosis	-0.407
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	94160000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.894

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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	9246

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)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)benzenesulfonamide
formula_weight	523.7 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	768

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6. Citations (1)

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length_a	46.567 Å
length_b	76.701 Å
length_c	78.868 Å
angle_alpha	62.61 °
angle_beta	79.07 °
angle_gamma	72.89 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.450 Å
resolution_low	44.410 Å
r_factor	0.1855
r_work	0.1842
r_free	0.2086

fit	/app/data/saxs_computation/r0/9r0l/9r0l.fit
pddf	/app/data/pr_computation/r0/9r0l/9r0l.pr.out
profile	/app/data/saxs_computation/r0/9r0l/9r0l.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