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9rbl

Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV558

Method: X-RAY DIFFRACTION D_max: 118.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rbl
deposition_date	2025-05-27
last_revision	2026-05-27
title	Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV558
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	33.98 Å
rg_electron	33.77 Å
i0	340232000.00
molecular_weight	98843.0 kDa
excluded_volume	95262 Å³
envelope_volume	164930 Å³
shell_volume	41704 Å³
envelope_diameter	124.8 Å
shell_rg	39.41 Å
envelope_rg	33.66 Å
shape_rg	33.78 Å
total_rg	34.07 Å
total_atoms	7488
n_residues	956
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	118.9 Å
rg_real	34.10 Å
rg_real_error	0.88 Å
i0_real	3.4020e+08
i0_real_error	5.8880e+06
rg_reciprocal	34.03 Å
i0_reciprocal	340200000.0000
total_estimate	0.6697
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	38.0 Å
skewness	0.468
kurtosis	-0.144
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	109800000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.778; Stabil: 1.000; Sysdev: 0.214; Positv: 1.000; Valcen: 0.848; Smooth: 0.876

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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	7866

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	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	354

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6. Citations (1)

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length_a	152.362 Å
length_b	152.362 Å
length_c	172.445 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	2.050 Å
resolution_low	47.910 Å
r_factor	0.1800
r_work	0.1784
r_free	0.2144

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

Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV558

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