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1ekj

THE X-RAY CRYSTALLOGRAPHIC STRUCTURE OF BETA CARBONIC ANHYDRASE FROM THE C3 DICOT PISUM SATIVUM

Method: X-RAY DIFFRACTION D_max: 148.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ekj
deposition_date	2000-03-08
title	THE X-RAY CRYSTALLOGRAPHIC STRUCTURE OF BETA CARBONIC ANHYDRASE FROM THE C3 DICOT PISUM SATIVUM
keywords	ROSSMAN FOLD DOMAIN, STRAND EXCHANGE, 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	45.22 Å
rg_electron	44.88 Å
i0	483163000.00
molecular_weight	187990.0 kDa
excluded_volume	237380 Å³
envelope_volume	326350 Å³
shell_volume	59622 Å³
envelope_diameter	163.4 Å
shell_rg	50.66 Å
envelope_rg	44.25 Å
shape_rg	44.89 Å
total_rg	45.11 Å
total_atoms	13235
n_residues	1708
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	148.6 Å
rg_real	45.19 Å
rg_real_error	1.34 Å
i0_real	4.8320e+08
i0_real_error	9.5230e+06
rg_reciprocal	45.22 Å
i0_reciprocal	483200000.0000
total_estimate	0.6496
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	63.7 Å
skewness	0.207
kurtosis	-0.472
angular_range	— – 0.1750 Å⁻¹
current_alpha	0.0000
highest_alpha	105700000.0000
n_real_points	36
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.841; Stabil: 1.000; Sysdev: 0.062; Positv: 1.000; Valcen: 0.963; Smooth: 0.769

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4. Crystallography & Experiment

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5. Entities & Polymer Info (9)

Entity 1 polymer

description	BETA-CARBONIC ANHYDRASE
formula_weight	23967.3 kDa
ec_number	4.2.1.1
src_method	nat
entity_count	8

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H
atom_count	14070

TTSSSDGIPKSEASERIKTGFLHFKKEKYDKNPALYGELAKGQSPPFMVFACSDSRVCPSHVLDFQPGEAFVVRNVANLVPPYDQAKYAGTGAAIEYAVLHLKVSNIVVIGHSACGGIKGLLSFPFDGTYSTDFIEEWVKIGLPAKAKVKAQHGDAPFAELCTHCEKEAVNASLGNLLTYPFVREGLVNKTLALKGGYYDFVKGSFELWGLEFGLSSTFSV

Entity 2 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	9

Entity 3 non-polymer

description	AZIDE ION
formula_weight	42.0 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	8

Entity 5 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	8

Entity 6 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	4

Entity 7 non-polymer

description	COPPER (II) ION
formula_weight	63.5 kDa
src_method	syn
entity_count	4

Entity 8 non-polymer

description	CITRIC ACID
formula_weight	192.1 kDa
src_method	syn
entity_count	1

Entity 9 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	811

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6. Citations (2)

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length_a	136.909 Å
length_b	143.318 Å
length_c	202.135 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	64

space_group	C 2 2 2
int_tables_number	21
crystal_system	—

resolution	1.930 Å
resolution_low	40.000 Å
r_factor	0.2290
r_work	0.2290
r_free	0.2500

fit	/app/data/saxs_computation/ek/1ekj/1ekj.fit
pddf	/app/data/pr_computation/ek/1ekj/1ekj.pr.out
profile	/app/data/saxs_computation/ek/1ekj/1ekj.dat