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1ci7

TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII

Method: X-RAY DIFFRACTION D_max: 76.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ci7
deposition_date	1999-04-08
title	TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII
keywords	METHYLTRANSFERASE, NUCLEOTIDE BIOSYNTHESIS, HALF-SITES REACTIVITY, TRANSFERASE; TRANSFERASE
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	24.84 Å
rg_electron	23.53 Å
i0	77230900.00
molecular_weight	68617.0 kDa
excluded_volume	85732 Å³
envelope_volume	97603 Å³
shell_volume	32867 Å³
envelope_diameter	78.5 Å
shell_rg	31.97 Å
envelope_rg	23.85 Å
shape_rg	23.52 Å
total_rg	24.44 Å
total_atoms	4829
n_residues	584
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	76.9 Å
rg_real	24.64 Å
rg_real_error	0.49 Å
i0_real	7.7230e+07
i0_real_error	1.1430e+06
rg_reciprocal	24.69 Å
i0_reciprocal	77230000.0000
total_estimate	0.8984
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	33.0 Å
skewness	0.135
kurtosis	-0.447
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	21260000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.897; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (THYMIDYLATE SYNTHASE)
formula_weight	34403.3 kDa
ec_number	2.1.1.45
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5025

MVNAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFPLLTTKRVFIRGVIEELLWFIRGETDSLKLREKNIHIWDANGSREYLDSIGLTKRQEGDLGPIYGFQWRHFGAEYIDCKTNYIGQGVDQLANIIQKIRTSPYDRRLILSAWNPADLEKMALPPCHMFCQFYVHIPSNNHRPELSCQLYQRSCDMGLGVPFNIASYALLTCMIAHVCDLDPGDFIHVMGDCHIYKDHIEALQQQLTRSPRPFPTLSLNRSITDIEDFTLDDFNIQNYHPYETIKMKMSI

Source

organism	Pneumocystis carinii
ncbi_taxonomy_id	4754
host_organism	Escherichia coli

Entity 2 non-polymer

description	;2'-DEOXYURIDINE 5'-MONOPHOSPHATE ;
formula_weight	308.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
formula_weight	477.5 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	196

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6. Citations (1)

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length_a	66.160 Å
length_b	178.760 Å
length_c	54.050 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	2.600 Å
resolution_low	50.000 Å
r_factor	0.2210
r_work	0.2210
r_free	0.2940

fit	/app/data/saxs_computation/ci/1ci7/1ci7.fit
pddf	/app/data/pr_computation/ci/1ci7/1ci7.pr.out
profile	/app/data/saxs_computation/ci/1ci7/1ci7.dat

TERNARY COMPLEX OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII

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