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1M2D

Crystal structure at 1.05 Angstroms resolution of the Cys59Ser variant of the thioredoxin-like [2Fe-2S] ferredoxin from Aquifex aeolicus

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-2
Synchrotron siteSSRL
BeamlineBL9-2
Temperature [K]100
Detector technologyCCD
Collection date2001-01-18
DetectorADSC QUANTUM 4
Wavelength(s)0.9580
Spacegroup nameC 1 2 1
Unit cell lengths67.300, 59.800, 46.800
Unit cell angles90.00, 109.30, 90.00
Refinement procedure
Resolution31.200 - 1.050
R-factor0.138
Rwork0.137
R-free0.16200
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1m2b Cys55Ser Aquifex aeolicus [2Fe-2S] ferredoxin structure
RMSD bond length0.017
RMSD bond angle26.380

*

Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareCNS
Refinement softwareCNS
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]31.2001.070
High resolution limit [Å]1.0501.050
Rmerge0.0350.216
Total number of observations358550

*

Number of reflections77950
<I/σ(I)>38.26.4
Completeness [%]95.692
Redundancy4.63.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8

*

2981,6 hexanediol, cobalt chloride, sodium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropprotein67 (mg/ml)
21dropTris-HCl20 (mM)pH8.0
31drop0.2 (M)
41reservoir1,6-hexanediol1.0 (M)
51reservoir0.01 (M)
61reservoirsodium acetate0.1 (M)pH4.6

229380

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