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1f28

CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII BOUND TO DUMP AND BW1843U89

Method: X-RAY DIFFRACTION D_max: 109.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f28
deposition_date	2000-05-23
title	CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII BOUND TO DUMP AND BW1843U89
keywords	beta-sheet, protein-inhibitor complex, 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	34.36 Å
rg_electron	33.49 Å
i0	300471000.00
molecular_weight	139480.0 kDa
excluded_volume	174120 Å³
envelope_volume	212280 Å³
shell_volume	51759 Å³
envelope_diameter	114.5 Å
shell_rg	41.36 Å
envelope_rg	33.23 Å
shape_rg	33.48 Å
total_rg	34.05 Å
total_atoms	9822
n_residues	1180
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	109.8 Å
rg_real	34.31 Å
rg_real_error	0.64 Å
i0_real	3.0050e+08
i0_real_error	4.7040e+06
rg_reciprocal	34.34 Å
i0_reciprocal	300500000.0000
total_estimate	0.8869
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	38.2 Å
skewness	0.311
kurtosis	-0.457
angular_range	— – 0.2300 Å⁻¹
current_alpha	0.0000
highest_alpha	74010000.0000
n_real_points	47
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.798

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	34403.3 kDa
ec_number	2.1.1.45
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10322

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	4

Entity 3 non-polymer

description	S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID
formula_weight	500.5 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	500

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6. Citations (1)

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length_a	54.442 Å
length_b	65.898 Å
length_c	184.938 Å
angle_alpha	90.00 °
angle_beta	90.24 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	22.400 Å
r_factor	0.2170
r_work	0.2170
r_free	0.2470

fit	/app/data/saxs_computation/f2/1f28/1f28.fit
pddf	/app/data/pr_computation/f2/1f28/1f28.pr.out
profile	/app/data/saxs_computation/f2/1f28/1f28.dat

CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE FROM PNEUMOCYSTIS CARINII BOUND TO DUMP AND BW1843U89

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