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12ca

ALTERING THE MOUTH OF A HYDROPHOBIC POCKET. STRUCTURE AND KINETICS OF HUMAN CARBONIC ANHYDRASE II MUTANTS AT RESIDUE VAL-121

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

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	12ca
deposition_date	1991-10-01
title	ALTERING THE MOUTH OF A HYDROPHOBIC POCKET. STRUCTURE AND KINETICS OF HUMAN CARBONIC ANHYDRASE II MUTANTS AT RESIDUE VAL-121
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	18.66 Å
rg_electron	17.38 Å
i0	14608100.00
molecular_weight	28844.0 kDa
excluded_volume	36032 Å³
envelope_volume	40410 Å³
shell_volume	18967 Å³
envelope_diameter	59.4 Å
shell_rg	24.07 Å
envelope_rg	17.66 Å
shape_rg	17.36 Å
total_rg	18.45 Å
total_atoms	2029
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	58.3 Å
rg_real	18.51 Å
rg_real_error	0.24 Å
i0_real	1.4610e+07
i0_real_error	1.5450e+05
rg_reciprocal	18.53 Å
i0_reciprocal	14610000.0000
total_estimate	0.8923
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.8 Å
skewness	0.043
kurtosis	-0.464
angular_range	— – 0.4250 Å⁻¹
current_alpha	0.0000
highest_alpha	1979000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.980; Smooth: 0.979

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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	29261.0 kDa
ec_number	4.2.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2116

MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLAHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK

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

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	87

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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	— Å
r_factor	0.1700
r_work	—
r_free	—

fit	/app/data/saxs_computation/2c/12ca/12ca.fit
pddf	/app/data/pr_computation/2c/12ca/12ca.pr.out
profile	/app/data/saxs_computation/2c/12ca/12ca.dat