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1cny

;SECONDARY INTERACTIONS SIGNIFICANTLY REMOVED FROM THE SULFONAMIDE BINDING POCKET OF CARBONIC ANHYDRASE II INFLUENCE BINDING CONSTANTS ;

Method: X-RAY DIFFRACTION D_max: 70.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cny
deposition_date	1995-07-21
title	;SECONDARY INTERACTIONS SIGNIFICANTLY REMOVED FROM THE SULFONAMIDE BINDING POCKET OF CARBONIC ANHYDRASE II INFLUENCE BINDING CONSTANTS ;
keywords	LYASE (OXO-ACID); LYASE (OXO-ACID)
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	18.57 Å
rg_electron	17.33 Å
i0	15182200.00
molecular_weight	29488.0 kDa
excluded_volume	36839 Å³
envelope_volume	41077 Å³
shell_volume	19223 Å³
envelope_diameter	59.0 Å
shell_rg	24.08 Å
envelope_rg	17.68 Å
shape_rg	17.31 Å
total_rg	18.37 Å
total_atoms	2074
n_residues	256
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	70.2 Å
rg_real	18.42 Å
rg_real_error	0.59 Å
i0_real	1.5180e+07
i0_real_error	1.9820e+05
rg_reciprocal	18.44 Å
i0_reciprocal	15180000.0000
total_estimate	0.7316
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	24.1 Å
skewness	0.057
kurtosis	-0.462
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2737000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.509; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	CARBONIC ANHYDRASE II
formula_weight	29289.1 kDa
ec_number	4.2.1.1
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2150

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MERCURY (II) ION
formula_weight	200.6 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE
formula_weight	478.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	76

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6. Citations (1)

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length_a	42.700 Å
length_b	41.700 Å
length_c	73.000 Å
angle_alpha	90.00 °
angle_beta	104.60 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.300 Å
resolution_low	— Å
r_factor	0.1800
r_work	—
r_free	—

fit	/app/data/saxs_computation/cn/1cny/1cny.fit
pddf	/app/data/pr_computation/cn/1cny/1cny.pr.out
profile	/app/data/saxs_computation/cn/1cny/1cny.dat