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1bnv

CARBONIC ANHYDRASE II INHIBITOR

Method: X-RAY DIFFRACTION D_max: 59.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bnv
deposition_date	1998-07-30
title	CARBONIC ANHYDRASE II INHIBITOR
keywords	CO2 HYDRATION, ZINC ENZYME, 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	18.51 Å
rg_electron	17.33 Å
i0	15281000.00
molecular_weight	29445.0 kDa
excluded_volume	36743 Å³
envelope_volume	40608 Å³
shell_volume	19082 Å³
envelope_diameter	59.6 Å
shell_rg	24.04 Å
envelope_rg	17.67 Å
shape_rg	17.31 Å
total_rg	18.35 Å
total_atoms	2512
n_residues	257
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	59.0 Å
rg_real	18.37 Å
rg_real_error	0.26 Å
i0_real	1.5280e+07
i0_real_error	1.7230e+05
rg_reciprocal	18.39 Å
i0_reciprocal	15280000.0000
total_estimate	0.8882
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	57.4 Å
skewness	0.076
kurtosis	-0.439
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2343000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.854; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	CARBONIC ANHYDRASE
formula_weight	29157.9 kDa
ec_number	4.2.1.1
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2582

SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Entity 2 non-polymer

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

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE
formula_weight	403.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	70

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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	2.400 Å
resolution_low	6.500 Å
r_factor	0.1390
r_work	0.1390
r_free	—

fit	/app/data/saxs_computation/bn/1bnv/1bnv.fit
pddf	/app/data/pr_computation/bn/1bnv/1bnv.pr.out
profile	/app/data/saxs_computation/bn/1bnv/1bnv.dat

CARBONIC ANHYDRASE II INHIBITOR

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