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9r8y

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

Method: X-RAY DIFFRACTION D_max: 100.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r8y
deposition_date	2025-05-18
last_revision	2025-10-08
title	Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
keywords	CA IX, CA 9, CARBONIC ANHYDRASE IX, CARBONIC ANHYDRASE 9, 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	32.33 Å
rg_electron	31.62 Å
i0	340818000.00
molecular_weight	98679.0 kDa
excluded_volume	95216 Å³
envelope_volume	166420 Å³
shell_volume	43412 Å³
envelope_diameter	108.9 Å
shell_rg	39.06 Å
envelope_rg	31.32 Å
shape_rg	31.61 Å
total_rg	32.07 Å
total_atoms	7481
n_residues	960
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	100.7 Å
rg_real	32.17 Å
rg_real_error	0.55 Å
i0_real	3.4080e+08
i0_real_error	4.6580e+06
rg_reciprocal	32.24 Å
i0_reciprocal	340800000.0000
total_estimate	0.9056
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	0
r_peak_primary	— Å
skewness	0.137
kurtosis	-0.555
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	67640000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.953

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Carbonic anhydrase 9
formula_weight	28089.6 kDa
ec_number	4.2.1.1
mutation	C41S, N213Q
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	8172

GDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFSPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFQQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFP

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Komagataella pastoris

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	~{N}-butyl-4-cyclohexylsulfanyl-3-sulfamoyl-benzamide
formula_weight	370.5 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	691

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6. Citations (1)

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length_a	151.921 Å
length_b	151.921 Å
length_c	173.682 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	36

space_group	H 3
int_tables_number	146
crystal_system	—

resolution	1.950 Å
resolution_low	47.810 Å
r_factor	0.2150
r_work	0.2128
r_free	0.2536

fit	/app/data/saxs_computation/r8/9r8y/9r8y.fit
pddf	/app/data/pr_computation/r8/9r8y/9r8y.pr.out
profile	/app/data/saxs_computation/r8/9r8y/9r8y.dat

Three dimensional structure of human carbonic anhydrase IX 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