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1cil

THE POSITIONS OF HIS-64 AND A BOUND WATER IN HUMAN CARBONIC ANHYDRASE II UPON BINDING THREE STRUCTURALLY RELATED INHIBITORS

Method: X-RAY DIFFRACTION D_max: 58.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cil
deposition_date	1993-10-20
title	THE POSITIONS OF HIS-64 AND A BOUND WATER IN HUMAN CARBONIC ANHYDRASE II UPON BINDING THREE STRUCTURALLY RELATED INHIBITORS
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	18.60 Å
rg_electron	17.34 Å
i0	14686800.00
molecular_weight	29133.0 kDa
excluded_volume	36540 Å³
envelope_volume	40766 Å³
shell_volume	19123 Å³
envelope_diameter	59.2 Å
shell_rg	24.11 Å
envelope_rg	17.66 Å
shape_rg	17.32 Å
total_rg	18.38 Å
total_atoms	2059
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	58.3 Å
rg_real	18.65 Å
rg_real_error	0.10 Å
i0_real	1.4340e+07
i0_real_error	1.3230e+05
rg_reciprocal	18.48 Å
i0_reciprocal	14690000.0000
total_estimate	0.6938
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	23.9 Å
skewness	0.156
kurtosis	-0.284
angular_range	— – 0.4300 Å⁻¹
current_alpha	8.5000
highest_alpha	2472000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.891; Stabil: 0.932; Sysdev: 0.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.601

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

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	2256

SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
formula_weight	324.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	197

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6. Citations (1)

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length_a	42.870 Å
length_b	42.130 Å
length_c	72.920 Å
angle_alpha	90.00 °
angle_beta	104.55 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.600 Å
resolution_low	— Å
r_factor	—
r_work	—
r_free	—

fit	/app/data/saxs_computation/ci/1cil/1cil.fit
pddf	/app/data/pr_computation/ci/1cil/1cil.pr.out
profile	/app/data/saxs_computation/ci/1cil/1cil.dat