Navigation Tabs Lipidic sponge phase crystal structure of the Bl. viridis reaction centre solved using serial femtosecond crystallography
Serial Crystallography (SX)
Starting Model(s) Initial Refinement Model(s) Type Source Accession Code Details experimental model PDB 2WJN PDB ENTRY 2WJN
Crystallization Crystalization Experiments ID Method pH Temperature Details 1 7.9 BATCH CRYSTALLIZATIONS WERE SET UP IN SEPTUM-SEALED GLASS VIALS CONTAINING 100 UL PROTEIN (20-30 MG/ML) , 100 UL LIPIDIC SPONGE PHASE (12 % MONOOLEIN, 17.5 % JEFFAMINE M- 600, 1.0 M HEPES PH 8.0, 0.7 M (NH4)2SO4, 2.5 % 1,2,3- HEPTANETRIOL) AND 50 UL 1.0-1.2 M TRI-SODIUM CITRATE
Crystal Properties Matthews coefficient Solvent content 3.4 64
Crystal Data Unit Cell Length ( Å ) Angle ( ˚ ) a = 57.5 α = 90 b = 84.6 β = 90 c = 375.8 γ = 90
Symmetry Space Group P 21 21 21
Diffraction Diffraction Experiment ID # Crystal ID Scattering Type Data Collection Temperature Detector Detector Type Details Collection Date Monochromator Protocol 1 1 x-ray 288 CCD ADSC QUANTUM 315r 2010-06-14 M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 FREE ELECTRON LASER SLAC LCLS BEAMLINE AMO 6.2 SLAC LCLS AMO
Data Collection Overall ID # Resolution (High) Resolution (Low) Percent Possible (Observed) R Merge I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot 1 7.4 46.1 85 0.5 1.9 8 2431 2
Highest Resolution Shell ID # Resolution (High) Resolution (Low) Percent Possible (All) Percent Possible (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All) 1 7.37 7.62 21.1 1.1
Refinement Statistics Diffraction ID Structure Solution Method Cross Validation method Starting model Resolution (High) Resolution (Low) Number Reflections (Observed) Number Reflections (R-Free) Percent Reflections (Observed) R-Factor (Observed) R-Work (Depositor) R-Work (DCC) R-Free (Depositor) R-Free (DCC) R-Free Selection Details Mean Isotropic B X-RAY DIFFRACTION MOLECULAR REPLACEMENT THROUGHOUT PDB ENTRY 2WJN 8.2 46.1 1899 95 96.94 0.35239 0.35071 0.34 0.384 0.38 RANDOM 15.401
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 0.07 -0.06
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 29.859 r_dihedral_angle_3_deg 13.54 r_dihedral_angle_4_deg 9.74 r_dihedral_angle_1_deg 3.77 r_angle_refined_deg 1.65 r_scangle_it 0.089 r_mcangle_it 0.088 r_chiral_restr 0.054 r_mcbond_it 0.049 r_scbond_it 0.048
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 29.859 r_dihedral_angle_3_deg 13.54 r_dihedral_angle_4_deg 9.74 r_dihedral_angle_1_deg 3.77 r_angle_refined_deg 1.65 r_scangle_it 0.089 r_mcangle_it 0.088 r_chiral_restr 0.054 r_mcbond_it 0.049 r_scbond_it 0.048 r_bond_refined_d 0.006 r_gen_planes_refined 0.003 r_bond_other_d r_angle_other_deg r_gen_planes_other r_nbd_refined r_nbd_other r_nbtor_refined r_nbtor_other r_xyhbond_nbd_refined r_xyhbond_nbd_other r_metal_ion_refined r_metal_ion_other r_symmetry_vdw_refined r_symmetry_vdw_other r_symmetry_hbond_refined 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 Atoms Number Protein Atoms 9185 Nucleic Acid Atoms Solvent Atoms Heterogen Atoms 650
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction MONTE data scaling PHASER phasing
