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1ems

CRYSTAL STRUCTURE OF THE C. ELEGANS NITFHIT PROTEIN

Method: X-RAY DIFFRACTION D_max: 132.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ems
deposition_date	2000-03-17
title	CRYSTAL STRUCTURE OF THE C. ELEGANS NITFHIT PROTEIN
keywords	;WORM, NITRILASE, FHIT, NUCLEOTIDE-BINDING PROTEIN, CANCER, DIADENOSINE POLYPHOSPHATE HYDROLASE, HISTIDINE TRIAD, TUMOR SUPPRESSOR, ROSETTA STONE, ANTITUMOR PROTEIN ;; ANTITUMOR PROTEIN
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	35.93 Å
rg_electron	36.43 Å
i0	145159000.00
molecular_weight	94174.0 kDa
excluded_volume	116390 Å³
envelope_volume	151890 Å³
shell_volume	37945 Å³
envelope_diameter	142.6 Å
shell_rg	38.44 Å
envelope_rg	37.50 Å
shape_rg	36.51 Å
total_rg	36.32 Å
total_atoms	6547
n_residues	822
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	132.8 Å
rg_real	36.46 Å
rg_real_error	1.67 Å
i0_real	1.4520e+08
i0_real_error	3.0350e+06
rg_reciprocal	36.13 Å
i0_reciprocal	145100000.0000
total_estimate	0.5514
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	33.2 Å
skewness	0.734
kurtosis	0.296
angular_range	— – 0.2200 Å⁻¹
current_alpha	0.0000
highest_alpha	19380000.0000
n_real_points	45
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.599; Stabil: 1.000; Sysdev: 0.101; Positv: 1.000; Valcen: 0.551; Smooth: 0.515

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	NIT-FRAGILE HISTIDINE TRIAD FUSION PROTEIN
formula_weight	50007.9 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6708

MLSTVFRRTMATGRHFIAVCQMTSDNDLEKNFQAAKNMIERAGEKKCEMVFLPECFDFIGLNKNEQIDLAMATDCEYMEKYRELARKHNIWLSLGGLHHKDPSDAAHPWNTHLIIDSDGVTRAEYNKLHLFDLEIPGKVRLMESEFSKAGTEMIPPVDTPIGRLGLSICYDVRFPELSLWNRKRGAQLLSFPSAFTLNTGLAHWETLLRARAIENQCYVVAAAQTGAHNPKRQSYGHSMVVDPWGAVVAQCSERVDMCFAEIDLSYVDTLREMQPVFSHRRSDLYTLHINEKSSETGGLKFARFNIPADHIFYSTPHSFVFVNLKPVTDGHVLVSPKRVVPRLTDLTDAETADLFIVAKKVQAMLEKHHNVTSTTICVQDGKDAGQTVPHVHIHILPRRAGDFGDNEIYQKLASHDKEPERKPRSNEQMAEEAVVYRNLM

Source

organism	Caenorhabditis elegans
ncbi_taxonomy_id	6239
host_organism	Escherichia coli

Entity 2 non-polymer

description	ETHYL MERCURY ION
formula_weight	229.7 kDa
src_method	syn
entity_count	5

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	161

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6. Citations (4)

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length_a	68.750 Å
length_b	100.440 Å
length_c	158.650 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.800 Å
resolution_low	30.000 Å
r_factor	0.1810
r_work	0.1900
r_free	0.2310

fit	/app/data/saxs_computation/em/1ems/1ems.fit
pddf	/app/data/pr_computation/em/1ems/1ems.pr.out
profile	/app/data/saxs_computation/em/1ems/1ems.dat