1RGN

Structure of the reaction centre from Rhodobacter sphaeroides carotenoidless strain R-26.1 reconstituted with spheroidene


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8289Trisodium citrate, LDAO, 1,2,3-heptanetriol, ethylene glycol, Tris-HCl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 16.0K
Crystal Properties
Matthews coefficientSolvent content
5.5477.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 139.817α = 90
b = 139.817β = 90
c = 184.047γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHToroidal mirror1999-05-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.933ESRFID14-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.824890.05522.53.9460634606379.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.8591.40.3423.23.52377

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.82445563432862277880.19070.190760.188590.23246RANDOM70.611
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.160.080.16-0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.426
r_dihedral_angle_4_deg21.89
r_dihedral_angle_3_deg18.942
r_dihedral_angle_1_deg6.835
r_scangle_it2.353
r_angle_refined_deg1.907
r_scbond_it1.533
r_angle_other_deg1.169
r_mcangle_it1.039
r_mcbond_it0.82
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.426
r_dihedral_angle_4_deg21.89
r_dihedral_angle_3_deg18.942
r_dihedral_angle_1_deg6.835
r_scangle_it2.353
r_angle_refined_deg1.907
r_scbond_it1.533
r_angle_other_deg1.169
r_mcangle_it1.039
r_mcbond_it0.82
r_symmetry_vdw_other0.242
r_nbd_refined0.217
r_symmetry_vdw_refined0.203
r_nbd_other0.191
r_xyhbond_nbd_refined0.181
r_mcbond_other0.131
r_chiral_restr0.105
r_nbtor_other0.095
r_symmetry_hbond_refined0.091
r_metal_ion_refined0.046
r_bond_refined_d0.019
r_xyhbond_nbd_other0.013
r_gen_planes_refined0.008
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6469
Nucleic Acid Atoms
Solvent Atoms173
Heterogen Atoms634

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing