Navigation Tabs 53fs pulse duration 50uJ pulse energy thaumatin
Serial Crystallography (SX)
Starting Model(s) Initial Refinement Model(s) Type Source Accession Code Details experimental model PDB 4AXR
Crystallization Crystalization Experiments ID Method pH Temperature Details 1 BATCH MODE 293 100 mg of thaumatin (Sigma-T7638) was dissolved in 1 ml of MiniQ water, reaching a concentration of 100 mg/ml with solutions vortexed to ensure complete dissolution. Subsequently, 200 uL of the thaumatin solution was mixed with 200 ul of 1.6 M (Na, K, tartrate) crystallization solution
Crystal Properties Matthews coefficient Solvent content 2.91 57.75
Crystal Data Unit Cell Length ( ? ) Angle ( ? ) a = 58.5 ¦Á = 90 b = 58.5 ¦Â = 90 c = 151.25 ¦Ã = 90
Symmetry Space Group P 41 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 293 PIXEL PSI JUNGFRAU 8M 2023-09-05 M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 FREE ELECTRON LASER SwissFEL ARAMIS BEAMLINE ESC 1.0306 SwissFEL ARAMIS ESC
Serial Crystallography Sample delivery method Diffraction ID Description Sample Delivery Method 1 polymer fixed target fixed target
Fixed Target Diffraction ID Description Sample Holding Support Base Motion control Details Sample Solvent 1 polymer fixed target
Measurement Diffraction ID Pulse Duration Pulse Repetition Rate Focal Spot Size Pulse Energy Photons Per Pulse 1 53 (fs) 100 7.98 12.03 (KeV)
Data Reduction Diffraction ID Frames Indexed Crystal Hits Frames Indexed Latices Merged 1 15947 15947
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 1.44 32 100 0.954 0.167 4.98 195.7 49611
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 1.44 1.47 0.37 1.245
Refinement Statistics Diffraction ID Structure Solution Method Cross Validation method Resolution (High) Resolution (Low) Number Reflections (Observed) Number Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Work (Depositor) R-Work (DCC) R-Free (Depositor) R-Free (DCC) Mean Isotropic B X-RAY DIFFRACTION MOLECULAR REPLACEMENT FREE R-VALUE 1.44 32 49505 2464 99.962 0.166 0.1645 0.1637 0.1902 0.1897 21.196
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] 0.355 0.355 -0.711
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 15.342 r_dihedral_angle_3_deg 12.833 r_dihedral_angle_2_deg 7.209 r_lrange_it 6.947 r_dihedral_angle_1_deg 6.889 r_lrange_other 6.805 r_scangle_it 5.366 r_scangle_other 5.366 r_scbond_other 3.515 r_scbond_it 3.513
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 15.342 r_dihedral_angle_3_deg 12.833 r_dihedral_angle_2_deg 7.209 r_lrange_it 6.947 r_dihedral_angle_1_deg 6.889 r_lrange_other 6.805 r_scangle_it 5.366 r_scangle_other 5.366 r_scbond_other 3.515 r_scbond_it 3.513 r_mcangle_other 3.185 r_mcangle_it 3.159 r_mcbond_it 2.113 r_mcbond_other 2.053 r_angle_refined_deg 1.84 r_angle_other_deg 0.637 r_symmetry_xyhbond_nbd_refined 0.31 r_xyhbond_nbd_refined 0.261 r_symmetry_nbd_refined 0.261 r_nbd_refined 0.214 r_symmetry_nbd_other 0.2 r_nbtor_refined 0.188 r_nbd_other 0.183 r_chiral_restr 0.098 r_symmetry_nbtor_other 0.088 r_bond_refined_d 0.012 r_gen_planes_refined 0.01 r_bond_other_d 0.002 r_gen_planes_other 0.001
Non-Hydrogen Atoms Used in Refinement Non-Hydrogen Atoms Number Protein Atoms 1545 Nucleic Acid Atoms Solvent Atoms 183 Heterogen Atoms 10
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction CrystFEL data scaling PHASER phasing
