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1e9x

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with 4-phenylimidazole

Method: X-RAY DIFFRACTION D_max: 75.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e9x
deposition_date	2000-10-30
title	Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with 4-phenylimidazole
keywords	OXIDOREDUCTASE, CYTOCHROME P450, 14 ALPHA-STEROL DEMETHYLASE, AZOLE INHIBITORS; OXIDOREDUCTASE
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	23.52 Å
rg_electron	22.18 Å
i0	44638000.00
molecular_weight	50973.0 kDa
excluded_volume	63388 Å³
envelope_volume	73335 Å³
shell_volume	27024 Å³
envelope_diameter	81.0 Å
shell_rg	29.65 Å
envelope_rg	22.61 Å
shape_rg	22.18 Å
total_rg	23.01 Å
total_atoms	3592
n_residues	449
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	75.0 Å
rg_real	23.41 Å
rg_real_error	0.48 Å
i0_real	4.4640e+07
i0_real_error	5.5230e+05
rg_reciprocal	23.44 Å
i0_reciprocal	44640000.0000
total_estimate	0.8178
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.9 Å
skewness	0.215
kurtosis	-0.382
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	7044000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CYTOCHROME P450 51-LIKE RV0764C
formula_weight	51499.3 kDa
mutation	YES
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3874

MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH

Source

organism	MYCOBACTERIUM TUBERCULOSIS
ncbi_taxonomy_id	1773
host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

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

Entity 3 non-polymer

description	4-PHENYL-1H-IMIDAZOLE
formula_weight	144.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	282

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6. Citations (1)

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length_a	46.136 Å
length_b	83.863 Å
length_c	109.557 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	2.100 Å
resolution_low	39.160 Å
r_factor	0.1850
r_work	0.1850
r_free	0.2300

fit	/app/data/saxs_computation/e9/1e9x/1e9x.fit
pddf	/app/data/pr_computation/e9/1e9x/1e9x.pr.out
profile	/app/data/saxs_computation/e9/1e9x/1e9x.dat

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with 4-phenylimidazole

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction