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1cmq

SMALL MOLECULE BINDING TO AN ARTIFICIALLY CREATED CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE

Method: X-RAY DIFFRACTION D_max: 62.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cmq
deposition_date	1993-11-23
title	SMALL MOLECULE BINDING TO AN ARTIFICIALLY CREATED CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE
keywords	OXIDOREDUCTASE(H2O2(A)); OXIDOREDUCTASE(H2O2(A))
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	19.55 Å
rg_electron	18.47 Å
i0	19470200.00
molecular_weight	33629.0 kDa
excluded_volume	41991 Å³
envelope_volume	47020 Å³
shell_volume	20823 Å³
envelope_diameter	65.9 Å
shell_rg	25.19 Å
envelope_rg	18.74 Å
shape_rg	18.45 Å
total_rg	19.45 Å
total_atoms	2882
n_residues	291
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	62.1 Å
rg_real	19.40 Å
rg_real_error	0.26 Å
i0_real	1.9470e+07
i0_real_error	2.0530e+05
rg_reciprocal	19.42 Å
i0_reciprocal	19470000.0000
total_estimate	0.8910
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	60.4 Å
skewness	0.134
kurtosis	-0.396
angular_range	— – 0.4050 Å⁻¹
current_alpha	0.0000
highest_alpha	5762000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.862; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.997

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	CYTOCHROME C PEROXIDASE
formula_weight	33458.3 kDa
ec_number	1.11.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2937

MKTLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Source

organism	Saccharomyces cerevisiae
common_name	;baker's yeast ;
ncbi_taxonomy_id	4932

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	55

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6. Citations (2)

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length_a	105.200 Å
length_b	74.300 Å
length_c	45.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.300 Å
resolution_low	5.000 Å
r_factor	0.1900
r_work	0.1900
r_free	—

fit	/app/data/saxs_computation/cm/1cmq/1cmq.fit
pddf	/app/data/pr_computation/cm/1cmq/1cmq.pr.out
profile	/app/data/saxs_computation/cm/1cmq/1cmq.dat