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1f2w

THE MECHANISM OF CYANAMIDE HYDRATION CATALYZED BY CARBONIC ANHYDRASE II REVEALED BY CRYOGENIC X-RAY DIFFRACTION

Method: X-RAY DIFFRACTION D_max: 59.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f2w
deposition_date	2000-05-30
title	THE MECHANISM OF CYANAMIDE HYDRATION CATALYZED BY CARBONIC ANHYDRASE II REVEALED BY CRYOGENIC X-RAY DIFFRACTION
keywords	PROTEIN-INHIBITOR COMPLEX, 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	15471400.00
molecular_weight	29398.0 kDa
excluded_volume	36509 Å³
envelope_volume	40379 Å³
shell_volume	18960 Å³
envelope_diameter	61.1 Å
shell_rg	24.00 Å
envelope_rg	17.68 Å
shape_rg	17.31 Å
total_rg	18.33 Å
total_atoms	2055
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	59.1 Å
rg_real	18.37 Å
rg_real_error	0.36 Å
i0_real	1.5470e+07
i0_real_error	1.9770e+05
rg_reciprocal	18.39 Å
i0_reciprocal	15470000.0000
total_estimate	0.8072
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	24.3 Å
skewness	0.059
kurtosis	-0.439
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2173000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.836; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	CARBONIC ANHYDRASE II
formula_weight	29157.9 kDa
ec_number	4.2.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2308

SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

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	4-(HYDROXYMERCURY)BENZOIC ACID
formula_weight	338.7 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	CYANAMIDE
formula_weight	42.0 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	253

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6. Citations (1)

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length_a	42.158 Å
length_b	41.742 Å
length_c	72.307 Å
angle_alpha	90.00 °
angle_beta	104.42 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	18.000 Å
r_factor	0.1650
r_work	0.1660
r_free	0.2180

fit	/app/data/saxs_computation/f2/1f2w/1f2w.fit
pddf	/app/data/pr_computation/f2/1f2w/1f2w.pr.out
profile	/app/data/saxs_computation/f2/1f2w/1f2w.dat