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- PDB-6gxl: The hit-and-return system enables efficient time-resolved serial ... -

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Basic information

Database: PDB / ID: 6gxl
TitleThe hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM2
ComponentsFluoroacetate dehalogenaseHaloacetate dehalogenase
KeywordsHYDROLASE / time-resolved crystallography / serial synchrotron crystallography (SSX) / Pump-probe experiment / structural enzymology
Function / homology
Function and homology information

haloacetate dehalogenase / haloacetate dehalogenase activity
Similarity search - Function
Epoxide hydrolase-like / alpha/beta hydrolase fold / Alpha/beta hydrolase fold-1 / Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Fluoroacetate dehalogenase
Similarity search - Component
Biological speciesRhodopseudomonas palustris (phototrophic)
AuthorsSchulz, E.C. / Mehrabi, P. / Mueller-Werkmeister, H. / Tellkamp, F. / Stuart, W. / Persch, E. / De Gasparo, R. / Diederich, F. / Pai, E.F. / Miller, R.J.D.
CitationJournal: Nat. Methods / Year: 2018
Title: The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Authors: Schulz, E.C. / Mehrabi, P. / Muller-Werkmeister, H.M. / Tellkamp, F. / Jha, A. / Stuart, W. / Persch, E. / De Gasparo, R. / Diederich, F. / Pai, E.F. / Miller, R.J.D.
DepositionJun 27, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 17, 2018Provider: repository / Type: Initial release
Revision 1.1Nov 14, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title

Structure visualization

Structure viewerMolecule:

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Deposited unit
A: Fluoroacetate dehalogenase
B: Fluoroacetate dehalogenase

Theoretical massNumber of molelcules
Total (without water)68,1472

  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2290 Å2
ΔGint-17 kcal/mol
Surface area20180 Å2
Unit cell
Length a, b, c (Å)41.320, 78.540, 83.560
Angle α, β, γ (deg.)90.00, 102.92, 90.00
Int Tables number4
Space group name H-MP1211


#1: Protein Fluoroacetate dehalogenase / Haloacetate dehalogenase

Mass: 34073.660 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rhodopseudomonas palustris (phototrophic)
Strain: CGA009 / Gene: RPA1163 / Production host: Escherichia coli (E. coli) / References: UniProt: Q6NAM1, haloacetate dehalogenase
#2: Water ChemComp-HOH / water / Water

Mass: 18.015 Da / Num. of mol.: 412 / Source method: isolated from a natural source / Formula: H2O

Experimental details


ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

CrystalDensity Matthews: 1.94 Å3/Da / Density % sol: 36.57 %
Crystal growTemperature: 293 K / Method: batch mode
Details: PEG 3350 18 - 20 % CaCl 200 mM TrisHCL 100 mM pH 8.5

Data collection

DiffractionMean temperature: 293 K
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.0089 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 1, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0089 Å / Relative weight: 1
ReflectionResolution: 1.8→81.42 Å / Num. obs: 48210 / % possible obs: 99.9 % / Redundancy: 9.5 % / Net I/σ(I): 3
Reflection shellResolution: 1.8→1.83 Å


PHENIX(1.12_2829: ???)refinement
XDSnXDSdata reduction
XSCALEnXSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3r3u
Resolution: 1.8→40.722 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 4.84 / Phase error: 27.79
RfactorNum. reflection% reflection
Rfree0.2604 2389 4.96 %
Rwork0.2158 --
obs0.218 48202 99.89 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 1.8→40.722 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4724 0 0 412 5136
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0074904
X-RAY DIFFRACTIONf_angle_d0.9276681
X-RAY DIFFRACTIONf_dihedral_angle_d15.83974
X-RAY DIFFRACTIONf_chiral_restr0.049685
X-RAY DIFFRACTIONf_plane_restr0.006878
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.83670.35471400.29952629X-RAY DIFFRACTION99
1.8367-1.87670.32431620.27452684X-RAY DIFFRACTION100
1.8767-1.92030.32861450.2432655X-RAY DIFFRACTION100
1.9203-1.96830.31211560.2382714X-RAY DIFFRACTION100
1.9683-2.02160.26321460.2342626X-RAY DIFFRACTION100
2.0216-2.08110.28131420.22532715X-RAY DIFFRACTION100
2.0811-2.14820.28271640.22062652X-RAY DIFFRACTION100
2.1482-2.2250.2621420.21252674X-RAY DIFFRACTION100
2.225-2.31410.33141090.21652725X-RAY DIFFRACTION100
2.3141-2.41940.27431460.22512686X-RAY DIFFRACTION100
2.4194-2.54690.29611190.22172725X-RAY DIFFRACTION100
2.5469-2.70650.27281260.22052711X-RAY DIFFRACTION100
2.7065-2.91540.25541000.21222741X-RAY DIFFRACTION100
2.9154-3.20860.24351520.20212675X-RAY DIFFRACTION100
3.2086-3.67270.22431370.18832712X-RAY DIFFRACTION100
3.6727-4.62620.19331580.19072728X-RAY DIFFRACTION100
4.6262-40.73270.28431450.23222761X-RAY DIFFRACTION100

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