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- PDB-8c6f: Light SFX structure of D.m(6-4)photolyase at 400fs time delay -

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Basic information

Entry
Database: PDB / ID: 8c6f
TitleLight SFX structure of D.m(6-4)photolyase at 400fs time delay
ComponentsCryptochrome-1
KeywordsFLAVOPROTEIN / photolyase / SFX / FAD
Function / homology
Function and homology information


deoxyribodipyrimidine photo-lyase activity / entrainment of circadian clock by photoperiod / FAD binding / circadian regulation of gene expression / DNA binding / nucleus / cytoplasm
Similarity search - Function
Cryptochrome/DNA photolyase class 1 / Cryptochrome/DNA photolyase, FAD-binding domain / FAD binding domain of DNA photolyase / DNA photolyase, N-terminal / Cryptochrome/photolyase, N-terminal domain superfamily / DNA photolyase / Photolyase/cryptochrome alpha/beta domain profile. / Cryptochrome/DNA photolyase, FAD-binding domain-like superfamily / Rossmann-like alpha/beta/alpha sandwich fold
Similarity search - Domain/homology
FLAVIN-ADENINE DINUCLEOTIDE / RE11660p
Similarity search - Component
Biological speciesDrosophila melanogaster (fruit fly)
MethodX-RAY DIFFRACTION / FREE ELECTRON LASER / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsCellini, A. / Kumar, M. / Nimmrich, A. / Mutisya, J. / Furrer, A. / Beale, E.V. / Carrillo, M. / Malla, T.N. / Maj, P. / Dworkowskic, F. ...Cellini, A. / Kumar, M. / Nimmrich, A. / Mutisya, J. / Furrer, A. / Beale, E.V. / Carrillo, M. / Malla, T.N. / Maj, P. / Dworkowskic, F. / Cirelli, C. / Ozerovi, D. / Bacellar, C. / Strandfuss, J. / Weinert, T. / Ihalainen, J.A. / Yuan Wahlgren, W. / Westenhoff, S.
Funding supportEuropean Union, 1items
OrganizationGrant numberCountry
European Research Council (ERC)European Union
CitationJournal: Nat.Chem. / Year: 2024
Title: Directed ultrafast conformational changes accompany electron transfer in a photolyase as resolved by serial crystallography.
Authors: Cellini, A. / Shankar, M.K. / Nimmrich, A. / Hunt, L.A. / Monrroy, L. / Mutisya, J. / Furrer, A. / Beale, E.V. / Carrillo, M. / Malla, T.N. / Maj, P. / Vrhovac, L. / Dworkowski, F. / ...Authors: Cellini, A. / Shankar, M.K. / Nimmrich, A. / Hunt, L.A. / Monrroy, L. / Mutisya, J. / Furrer, A. / Beale, E.V. / Carrillo, M. / Malla, T.N. / Maj, P. / Vrhovac, L. / Dworkowski, F. / Cirelli, C. / Johnson, P.J.M. / Ozerov, D. / Stojkovic, E.A. / Hammarstrom, L. / Bacellar, C. / Standfuss, J. / Maj, M. / Schmidt, M. / Weinert, T. / Ihalainen, J.A. / Wahlgren, W.Y. / Westenhoff, S.
History
DepositionJan 11, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Nov 1, 2023Provider: repository / Type: Initial release
Revision 1.1May 15, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cryptochrome-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,9573
Polymers58,0801
Non-polymers8782
Water2,414134
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1520 Å2
ΔGint-8 kcal/mol
Surface area21340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)103.900, 103.900, 52.190
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number76
Space group name H-MP41
Space group name HallP4w
Symmetry operation#1: x,y,z
#2: -y,x,z+1/4
#3: y,-x,z+3/4
#4: -x,-y,z+1/2

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Components

#1: Protein Cryptochrome-1 /


Mass: 58079.805 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Drosophila melanogaster (fruit fly) / Gene: phr6-4, CG2488 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8SXK5
#2: Chemical ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE / Flavin adenine dinucleotide


Mass: 785.550 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#3: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 134 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 2.43 Å3/Da / Density % sol: 49.28 %
Crystal growTemperature: 277.15 K / Method: batch mode / pH: 6.5
Details: 100 mM bis-tris pH=6.5, 200 mM lithium sulphate monohydrate, 22 % PEG 3350, 0.5 % Ethyl acetate.

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Data collection

DiffractionMean temperature: 293.15 K / Serial crystal experiment: Y
Diffraction sourceSource: FREE ELECTRON LASER / Site: SwissFEL ARAMIS / Beamline: ESA / Wavelength: 1 Å
DetectorType: PSI JUNGFRAU 16M / Detector: PIXEL / Date: Sep 27, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.9→15.72 Å / Num. obs: 44136 / % possible obs: 99.99 % / Redundancy: 56.25 % / Biso Wilson estimate: 3.4 Å2 / R split: 0.15 / Net I/σ(I): 6.53
Reflection shellResolution: 1.9→1.91 Å / Num. unique obs: 1764 / R split: 0.51
Serial crystallography sample deliveryMethod: injection

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
CrystFELdata reduction
CrystFELdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→15.72 Å / SU ML: 0.3292 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 33.367
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.3279 2094 4.97 %
Rwork0.2925 40005 -
obs0.2943 42099 95.46 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 20.75 Å2
Refinement stepCycle: LAST / Resolution: 1.9→15.72 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4099 0 59 134 4292
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00654285
X-RAY DIFFRACTIONf_angle_d0.83085824
X-RAY DIFFRACTIONf_chiral_restr0.0463607
X-RAY DIFFRACTIONf_plane_restr0.0073743
X-RAY DIFFRACTIONf_dihedral_angle_d15.66411627
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9-1.940.39741170.36452390X-RAY DIFFRACTION85.86
1.94-1.990.41231120.35292479X-RAY DIFFRACTION88.7
1.99-2.050.41331110.35062548X-RAY DIFFRACTION90.94
2.05-2.110.37531760.33122541X-RAY DIFFRACTION92.89
2.11-2.170.37271290.32712587X-RAY DIFFRACTION93.43
2.17-2.250.34871220.31662666X-RAY DIFFRACTION95.48
2.25-2.340.33891440.30782671X-RAY DIFFRACTION96.21
2.34-2.450.35681500.29372661X-RAY DIFFRACTION96.5
2.45-2.580.33711620.30412702X-RAY DIFFRACTION97.22
2.58-2.740.42071570.34342736X-RAY DIFFRACTION98
2.74-2.950.34331160.34232767X-RAY DIFFRACTION98.4
2.95-3.240.36021400.35742774X-RAY DIFFRACTION99.08
3.24-3.70.33121720.28152785X-RAY DIFFRACTION99.7
3.71-4.650.19871470.17982805X-RAY DIFFRACTION99.63
4.65-15.720.17681390.1652893X-RAY DIFFRACTION99.57
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
1-0.00034788171576-0.01272657424560.006447511964620.00187916083817-0.0308459231716-0.000683425098724-0.002595586339360.0762168133809-0.004365243016380.177089142048-0.0304632954492-0.04483152811470.0134899009017-0.0507773929076-7.19621588514E-7-0.2162833993480.0697467017625-0.1000038705120.03793521479420.01543130032390.11813562545820.510104184936.0126514308-7.08670445452
20.000447005357980.00305070754876-0.00447349912244-0.003425014906130.0007346991797020.000195737980954-0.0453024552823-0.006035255073820.0275039909197-0.0001485264024630.00240755481626-0.000578256766712-0.00266999316221-0.00918198959904-4.26005474547E-60.219562648463-0.02372039272630.1460015996350.264334846096-0.02215024576440.31085079358637.119081795852.7716685489-4.97598183738
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A

IDRefine TLS-IDSelection detailsAuth seq-IDLabel seq-ID
11chain 'A' and (resid 40 through 60 )40 - 6036 - 56
22chain 'A' and (resid 180 through 194)180 - 194176 - 190

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