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1ccu

STRUCTURE-ASSISTED REDESIGN OF A PROTEIN-ZINC BINDING SITE WITH FEMTOMOLAR AFFINITY

Method: X-RAY DIFFRACTION D_max: 58.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ccu
deposition_date	1994-12-09
title	STRUCTURE-ASSISTED REDESIGN OF A PROTEIN-ZINC BINDING SITE WITH FEMTOMOLAR AFFINITY
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	17.31 Å
i0	14388100.00
molecular_weight	28804.0 kDa
excluded_volume	36125 Å³
envelope_volume	40294 Å³
shell_volume	18948 Å³
envelope_diameter	59.4 Å
shell_rg	24.02 Å
envelope_rg	17.62 Å
shape_rg	17.29 Å
total_rg	18.38 Å
total_atoms	2038
n_residues	255
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	58.6 Å
rg_real	18.42 Å
rg_real_error	0.31 Å
i0_real	1.4390e+07
i0_real_error	1.7280e+05
rg_reciprocal	18.45 Å
i0_reciprocal	14390000.0000
total_estimate	0.8140
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.1 Å
skewness	0.066
kurtosis	-0.458
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	2247000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.866; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.000

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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	29194.9 kDa
ec_number	4.2.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2159

SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLHTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

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	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	121

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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	2.250 Å
resolution_low	7.000 Å
r_factor	0.1780
r_work	—
r_free	—

fit	/app/data/saxs_computation/cc/1ccu/1ccu.fit
pddf	/app/data/pr_computation/cc/1ccu/1ccu.pr.out
profile	/app/data/saxs_computation/cc/1ccu/1ccu.dat