Navigation Tabs Serial femtosecond crystallography structure of a photosynthetic reaction center
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 8.1 BATCH CRYSTALLIZATIONS WERE SET UP IN SEPTUM-SEALED GLASS VIALS CONTAINING 100 UL PROTEIN (30-35 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 100 UL 1.0-1.2 M TRI-SODIUM CITRATE
Crystal Properties Matthews coefficient Solvent content 3.49 64.8
Crystal Data Unit Cell Length ( Å ) Angle ( ˚ ) a = 57.9 α = 90 b = 84.8 β = 90 c = 384.3 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 293 PIXEL CS-PAD CXI-1 BE LENSES 2011-02-19 M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 FREE ELECTRON LASER SLAC LCLS BEAMLINE CXI 1.32 SLAC LCLS CXI
Data Collection Overall ID # Resolution (High) Resolution (Low) Percent Possible (Observed) CC (Half) R Split (All) 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 1.48 50 99.1 0.54 0.365 3.5 27 23496 2
Highest Resolution Shell ID # Resolution (High) Resolution (Low) Percent Possible (All) Percent Possible (Observed) CC (Half) R Split (All) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All) 1 3.5 3.59 99.6 0.32 0.527 2 26.6
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 R-Free R-Free Selection Details Mean Isotropic B X-RAY DIFFRACTION MOLECULAR REPLACEMENT THROUGHOUT PDB ENTRY 2WJN 3.5 49.64 23496 1264 99.1 0.29639 0.29461 0.32903 RANDOM 57.177
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] 1.92 0.84 -2.76
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 31.427 r_dihedral_angle_4_deg 14.727 r_dihedral_angle_3_deg 12.713 r_dihedral_angle_1_deg 5.583 r_long_range_B_refined 4.559 r_long_range_B_other 4.558 r_scangle_other 2.14 r_angle_refined_deg 1.974 r_mcangle_it 1.571 r_mcangle_other 1.571
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 31.427 r_dihedral_angle_4_deg 14.727 r_dihedral_angle_3_deg 12.713 r_dihedral_angle_1_deg 5.583 r_long_range_B_refined 4.559 r_long_range_B_other 4.558 r_scangle_other 2.14 r_angle_refined_deg 1.974 r_mcangle_it 1.571 r_mcangle_other 1.571 r_scbond_it 1.466 r_scbond_other 1.456 r_angle_other_deg 1.095 r_mcbond_it 0.901 r_mcbond_other 0.901 r_chiral_restr 0.078 r_bond_refined_d 0.022 r_gen_planes_refined 0.006 r_gen_planes_other 0.004 r_bond_other_d 0.001 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_scangle_it r_rigid_bond_restr r_sphericity_free r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement Non-Hydrogen Atoms Number Protein Atoms 9076 Nucleic Acid Atoms Solvent Atoms Heterogen Atoms 805
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction CrystFEL data scaling PHASER phasing
