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9rbm

Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV466

Method: X-RAY DIFFRACTION D_max: 118.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rbm
deposition_date	2025-05-27
last_revision	2026-05-27
title	Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV466
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	34.01 Å
rg_electron	33.75 Å
i0	370539000.00
molecular_weight	103660.0 kDa
excluded_volume	100180 Å³
envelope_volume	173860 Å³
shell_volume	43575 Å³
envelope_diameter	124.1 Å
shell_rg	39.74 Å
envelope_rg	33.66 Å
shape_rg	33.75 Å
total_rg	34.06 Å
total_atoms	7860
n_residues	1004
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	118.2 Å
rg_real	34.11 Å
rg_real_error	0.84 Å
i0_real	3.7050e+08
i0_real_error	5.8860e+06
rg_reciprocal	34.05 Å
i0_reciprocal	370500000.0000
total_estimate	0.8552
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	40.2 Å
skewness	0.459
kurtosis	-0.129
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0001
highest_alpha	150800000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.786; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.886; Smooth: 0.869

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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	8313

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)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide
formula_weight	470.6 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	453

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6. Citations (1)

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length_a	151.748 Å
length_b	151.748 Å
length_c	174.092 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	47.770 Å
r_factor	0.1986
r_work	0.1967
r_free	0.2324

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

Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide MKV466

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