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1diq

CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND

Method: X-RAY DIFFRACTION D_max: 101.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1diq
deposition_date	1999-11-29
title	CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND
keywords	FLAVOCYTOCHROME, ELECTRON-TRANSFER, FAD, HEME, P-CRESOL, OXIDOREDUCTASE; 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	31.74 Å
rg_electron	30.91 Å
i0	276256000.00
molecular_weight	133580.0 kDa
excluded_volume	166870 Å³
envelope_volume	195150 Å³
shell_volume	50347 Å³
envelope_diameter	106.0 Å
shell_rg	39.91 Å
envelope_rg	31.21 Å
shape_rg	30.93 Å
total_rg	31.54 Å
total_atoms	9388
n_residues	1178
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	101.5 Å
rg_real	31.65 Å
rg_real_error	0.65 Å
i0_real	2.7630e+08
i0_real_error	4.3310e+06
rg_reciprocal	31.69 Å
i0_reciprocal	276300000.0000
total_estimate	0.6762
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	36.5 Å
skewness	0.300
kurtosis	-0.381
angular_range	— – 0.2500 Å⁻¹
current_alpha	0.0000
highest_alpha	146600000.0000
n_real_points	51
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.888; Stabil: 1.000; Sysdev: 0.062; Positv: 1.000; Valcen: 0.995; Smooth: 0.940

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	P-CRESOL METHYLHYDROXYLASE
formula_weight	58006.0 kDa
ec_number	1.17.99.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	9730

MSEQNNAVLPKGVTQGEFNKAVQKFRALLGDDNVLVESDQLVPYNKIMMPVENAAHAPSAAVTATTVEQVQGVVKICNEHKIPIWTISTGRNFGYGSAAPVQRGQVILDLKKMNKIIKIDPEMCYALVEPGVTFGQMYDYIQENNLPVMLSFSAPSAIAGPVGNTMDRGVGYTPYGEHFMMQCGMEVVLANGDVYRTGMGGVPGSNTWQIFKWGYGPTLDGMFTQANYGICTKMGFWLMPKPPVFKPFEVIFEDEADIVEIVDALRPLRMSNTIPNSVVIASTLWEAGSAHLTRAQYTTEPGHTPDSVIKQMQKDTGMGAWNLYAALYGTQEQVDVNWKIVTDVFKKLGKGRIVTQEEAGDTQPFKYRAQLMSGVPNLQEFGLYNWRGGGGSMWFAPVSEARGSECKKQAAMAKRVLHKYGLDYVAEFIVAPRDMHHVIDVLYDRTNPEETKRADACFNELLDEFEKEGYAVYRVNTRFQDRVAQSYGPVKRKLEHAIKRAVDPNNILAPGRSGIDLNNDF

Entity 2 polymer

description	P-CRESOL METHYLHYDROXYLASE
formula_weight	8611.6 kDa
ec_number	1.17.99.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	C,D

DSQWGSGKNLYDKVCGHCHKPEVGVGPVLEGRGLPEAYIKDIVRNGFRAMPAFPASYVDDESLTQVAEYLSSLPAPAAQP

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	P-CRESOL
formula_weight	108.1 kDa
src_method	syn
entity_count	2

Entity 6 non-polymer

description	HEME C
formula_weight	618.5 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	342

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6. Citations (2)

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length_a	139.100 Å
length_b	130.500 Å
length_c	74.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.750 Å
resolution_low	25.000 Å
r_factor	—
r_work	0.1330
r_free	0.1830

fit	/app/data/saxs_computation/di/1diq/1diq.fit
pddf	/app/data/pr_computation/di/1diq/1diq.pr.out
profile	/app/data/saxs_computation/di/1diq/1diq.dat

CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND

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

5. Entities & Polymer Info (7)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. Citations (2)

7. Files & Curves (10)

Files (7)

Curves (3)