2BNS

Lipidic cubic phase grown reaction centre from Rhodobacter sphaeroides, excited state


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIPIDIC CUBIC PHASE7.560% MONOOLEIN/40% 25 MG/ML PROT. (4:1)18% JEFFAMINE M-600, 1M HEPES PH7.5, 0.7M AMM.SULF., pH 7.50
Crystal Properties
Matthews coefficientSolvent content
3.0359.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.099α = 90
b = 100.099β = 90
c = 237.02γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHTOROIDAL MIRROR2003-05-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID09ESRFID09

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
12.546.197.80.117.92.9510492
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)
12.52.59980.711.73

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1OGV2.546.1339236208196.90.2110.2090.247RANDOM30.13
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]
-0.01-0.010.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.611
r_angle_refined_deg2.329
r_scangle_it2.106
r_scbond_it1.406
r_angle_other_deg0.975
r_mcangle_it0.897
r_mcbond_it0.474
r_nbd_other0.227
r_nbd_refined0.198
r_symmetry_vdw_other0.189
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.611
r_angle_refined_deg2.329
r_scangle_it2.106
r_scbond_it1.406
r_angle_other_deg0.975
r_mcangle_it0.897
r_mcbond_it0.474
r_nbd_other0.227
r_nbd_refined0.198
r_symmetry_vdw_other0.189
r_xyhbond_nbd_refined0.134
r_chiral_restr0.129
r_symmetry_vdw_refined0.113
r_nbtor_other0.086
r_bond_refined_d0.013
r_symmetry_hbond_refined0.011
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6440
Nucleic Acid Atoms
Solvent Atoms94
Heterogen Atoms431

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling