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- PDB-2q4k: Ensemble refinement of the protein crystal structure of gene prod... -

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Basic information

Entry
Database: PDB / ID: 2q4k
TitleEnsemble refinement of the protein crystal structure of gene product from Homo sapiens Hs.433573
ComponentsUncharacterized protein C11orf68
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / Ensemble Refinement / Refinement Methodology Development / Hs.433573 / P5326 / BLES03 / BC010512 / Protein Structure Initiative / PSI / Center for Eukaryotic Structural Genomics / CESG
Function / homologyBasophilic leukemia-expressed protein Bles03-like / Basophilic leukemia-expressed protein Bles03 / RNA Cap, Translation Initiation Factor Eif4e / RNA Cap, Translation Initiation Factor Eif4e / Translation Initiation factor eIF- 4e-like / RNA binding / 2-Layer Sandwich / Alpha Beta / UPF0696 protein C11orf68
Function and homology information
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / Re-refinement using ensemble model / Resolution: 2.5 Å
AuthorsLevin, E.J. / Kondrashov, D.A. / Wesenberg, G.E. / Phillips Jr., G.N. / Center for Eukaryotic Structural Genomics (CESG)
Citation
Journal: Structure / Year: 2007
Title: Ensemble refinement of protein crystal structures: validation and application.
Authors: Levin, E.J. / Kondrashov, D.A. / Wesenberg, G.E. / Phillips, G.N.
#1: Journal: Acta Crystallogr.,Sect.F / Year: 2005
Title: The crystal structure at 2.5 A resolution of human basophilic leukemia-expressed protein BLES03
Authors: Bitto, E. / Bingman, C.A. / Robinson, H. / Allard, S.T.M. / Wesenberg, G.E. / Phillips Jr., G.N.
History
DepositionMay 31, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 19, 2007Provider: repository / Type: Initial release
Revision 1.1Sep 25, 2007Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance
Revision 1.3Aug 10, 2011Group: Other
Revision 1.4Aug 30, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details
Revision 1.5Nov 15, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2
Revision 1.6Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Uncharacterized protein C11orf68
B: Uncharacterized protein C11orf68
C: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)82,8013
Polymers82,8013
Non-polymers00
Water3,909217
1
A: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)27,6001
Polymers27,6001
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
2
B: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)27,6001
Polymers27,6001
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPQS
3
C: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)27,6001
Polymers27,6001
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA, PQS
4
A: Uncharacterized protein C11orf68

C: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)55,2012
Polymers55,2012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_564-x+1/2,-y+1,z-1/21
Buried area5870 Å2
ΔGint-20 kcal/mol
Surface area32100 Å2
MethodPISA
5
A: Uncharacterized protein C11orf68
B: Uncharacterized protein C11orf68


Theoretical massNumber of molelcules
Total (without water)55,2012
Polymers55,2012
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2490 Å2
ΔGint-15 kcal/mol
Surface area23580 Å2
MethodPISA
Unit cell
Length a, b, c (Å)62.547, 116.809, 123.635
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Number of models16

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Components

#1: Protein Uncharacterized protein C11orf68 / Basophilic leukemia-expressed protein Bles03 / Protein p5326


Mass: 27600.342 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: C11orf68, BLES03, Hs.433573 / Plasmid: PVP16 / Production host: Escherichia coli (E. coli) / Strain (production host): B834 P(RARE2) / References: UniProt: Q9H3H3
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 217 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.73 Å3/Da / Density % sol: 58.8 % / Description: AUTHOR USED THE SF DATA FROM ENTRY 1ZTP.

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Data collection

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthRelative weight: 1

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Processing

Software
NameVersionClassificationNB
CNS1.1refinement
PDB_EXTRACT2data extraction
CNS1.1phasing
RefinementMethod to determine structure: Re-refinement using ensemble model
Starting model: PDB entry 1ZTP

1ztp


Resolution: 2.5→43.97 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 2605884.75 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
Stereochemistry target values: maximum likelihood using amplitudes
Details: This PDB entry is a re-refinement using an ensemble model of the previously deposited single-conformer structure 1ztp and the first data set in the deposited structure factor file for 1ztp ...Details: This PDB entry is a re-refinement using an ensemble model of the previously deposited single-conformer structure 1ztp and the first data set in the deposited structure factor file for 1ztp along with the R-free set defined therein. The coordinates were generated by an automated protocol from an initial model consisting of 16 identical copies of the protein and non-water hetero-atoms assigned fractional occupancies adding up to one, and a single copy of the solvent molecules. Refinement was carried out with all the conformers present simultaneously and with the potential energy terms corresponding to interactions between the different conformers excluded. The helix and sheet records were calculated using coordinates from the first conformer only. The structure visualization program PYMOL is well-suited for directly viewing the ensemble model presented in this PDB file.
RfactorNum. reflection% reflectionSelection details
Rfree0.236 1606 5.1 %RANDOM
Rwork0.166 ---
obs0.166 31473 98 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 55.543 Å2 / ksol: 0.374 e/Å3
Displacement parametersBiso mean: 36.3 Å2
Baniso -1Baniso -2Baniso -3
1--0.16 Å20 Å20 Å2
2--1.11 Å20 Å2
3----0.95 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.34 Å0.23 Å
Luzzati d res low-5 Å
Luzzati sigma a0.36 Å0.24 Å
Refinement stepCycle: LAST / Resolution: 2.5→43.97 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5296 0 0 217 5513
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.006
X-RAY DIFFRACTIONc_angle_deg1.3
X-RAY DIFFRACTIONc_dihedral_angle_d22.9
X-RAY DIFFRACTIONc_improper_angle_d0.82
X-RAY DIFFRACTIONc_mcbond_it1.491.5
X-RAY DIFFRACTIONc_mcangle_it2.512
X-RAY DIFFRACTIONc_scbond_it1.952
X-RAY DIFFRACTIONc_scangle_it2.852.5
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 6

Resolution (Å)Rfactor RfreeNum. reflection Rfree% reflection Rfree (%)Rfactor RworkNum. reflection RworkRfactor Rfree errorNum. reflection allNum. reflection obs% reflection obs (%)
2.5-2.660.3182625.40.23345910.025271485392.1
2.66-2.860.2722805.50.19748430.0165258512397.4
2.86-3.150.272584.90.16849990.0175319525798.8
3.15-3.610.2422564.90.16750160.0155290527299.7
3.61-4.540.1882594.80.13951170.01253775376100
4.54-43.970.2292915.20.16553010.01355935592100
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION2water_rep.paramwater.top

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