Navigation Tabs From macrocrystals to microcrystals: a strategy for membrane protein serial crystallography
Serial Crystallography (SX)
Starting Model(s) Initial Refinement Model(s) Type Source Accession Code Details experimental model PDB 5NJ4
Crystallization Crystalization Experiments ID Method pH Temperature Details 1 VAPOR DIFFUSION, SITTING DROP 291 1 ml 2.4 M ammonium sulphate reservoir
20 ul sitting drop final concentrations:
5 mg/ml purified reaction center, 1.8 M ammonium sulphate, 10 mM sodium phosphate pH 6.8, 3 % heptane-1,2,3-triol
Growth over 3 days at 291 K
Crystal Properties Matthews coefficient Solvent content 5.52 77.7
Crystal Data Unit Cell Length ( Å ) Angle ( ˚ ) a = 226.6 α = 90 b = 226.6 β = 90 c = 113.8 γ = 90
Symmetry Space Group P 43 21 2
Diffraction Diffraction Experiment ID # Crystal ID Scattering Type Data Collection Temperature Detector Detector Type Details Collection Date Monochromator Protocol 1 1 x-ray 291 PIXEL CS-PAD CXI-1 2014-05-23 M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 FREE ELECTRON LASER SLAC LCLS BEAMLINE CXI 1.66 SLAC LCLS CXI
Data Collection Overall ID # Resolution (High) Resolution (Low) Percent Possible (Observed) CC (Half) 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 3.3 48.3 100 0.994 11.1 1310 42765 109
Highest Resolution Shell ID # Resolution (High) Resolution (Low) Percent Possible (All) Percent Possible (Observed) CC (Half) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All) 1 3.3 3.41 100 0.264 1.06 794
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 5NJ4 3.3 46.39 42765 2294 99.94 0.15633 0.15419 0.19582 RANDOM 108.894
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] 0.02 0.02 -0.03
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 35.627 r_dihedral_angle_3_deg 17.462 r_dihedral_angle_4_deg 16.601 r_long_range_B_refined 11.855 r_long_range_B_other 11.852 r_scangle_other 9.65 r_mcangle_it 8.87 r_mcangle_other 8.87 r_dihedral_angle_1_deg 6.946 r_scbond_it 6.457
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_2_deg 35.627 r_dihedral_angle_3_deg 17.462 r_dihedral_angle_4_deg 16.601 r_long_range_B_refined 11.855 r_long_range_B_other 11.852 r_scangle_other 9.65 r_mcangle_it 8.87 r_mcangle_other 8.87 r_dihedral_angle_1_deg 6.946 r_scbond_it 6.457 r_scbond_other 6.457 r_mcbond_it 6.022 r_mcbond_other 6.02 r_angle_refined_deg 2.203 r_angle_other_deg 1.404 r_chiral_restr 0.083 r_bond_refined_d 0.017 r_gen_planes_other 0.016 r_gen_planes_refined 0.011 r_bond_other_d 0.008 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 9291 Nucleic Acid Atoms Solvent Atoms 30 Heterogen Atoms 836
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction CrystFEL data scaling PHASER phasing
