1RQK

Structure of the reaction centre from Rhodobacter sphaeroides carotenoidless strain R-26.1 reconstituted with 3,4-dihydrospheroidene


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8289Trisodium citrate, LDAO, 1,2,3-heptanetriol, Tris-HCl , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 16.0K

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 141.718α = 90
b = 141.718β = 90
c = 187.179γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMAC Science DIP-2020MacScience mirrors2001-12-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
12.715.28596.20.1077.32.1576355763553
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)
12.72.7595.10.7861.522800

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 REPLACEMENTTHROUGHOUT2.715.2855763554771286495.740.163560.163560.161940.19437RANDOM47.644
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]
0.720.360.72-1.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.543
r_dihedral_angle_4_deg17.977
r_dihedral_angle_3_deg17.402
r_dihedral_angle_1_deg5.856
r_scangle_it2.228
r_angle_refined_deg1.681
r_scbond_it1.477
r_angle_other_deg1.048
r_mcangle_it0.991
r_mcbond_it0.804
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.543
r_dihedral_angle_4_deg17.977
r_dihedral_angle_3_deg17.402
r_dihedral_angle_1_deg5.856
r_scangle_it2.228
r_angle_refined_deg1.681
r_scbond_it1.477
r_angle_other_deg1.048
r_mcangle_it0.991
r_mcbond_it0.804
r_symmetry_vdw_other0.282
r_nbd_refined0.212
r_symmetry_vdw_refined0.211
r_nbd_other0.187
r_xyhbond_nbd_refined0.167
r_symmetry_hbond_refined0.13
r_xyhbond_nbd_other0.113
r_mcbond_other0.112
r_chiral_restr0.091
r_nbtor_other0.091
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6474
Nucleic Acid Atoms
Solvent Atoms208
Heterogen Atoms726

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing