Navigation Tabs 24fs pulse duration 10uJ 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 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 24 (fs) 100 7.98 12.03 (KeV)
Data Reduction Diffraction ID Frames Indexed Crystal Hits Frames Indexed Latices Merged 1 12305 12305
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 1.49 32 100 0.948 0.173 4.65 116.1 44873
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 1.49 1.52 0.3 1.356
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 1.49 32 44772 2258 99.967 0.179 0.1776 0.1768 0.2068 0.2061 21.982
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] 0.315 0.315 -0.629
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 16.195 r_dihedral_angle_3_deg 11.872 r_dihedral_angle_2_deg 11.344 r_dihedral_angle_1_deg 6.986 r_lrange_it 6.538 r_lrange_other 6.435 r_scangle_it 5.196 r_scangle_other 5.196 r_scbond_other 3.431 r_scbond_it 3.429
RMS Deviations Key Refinement Restraint Deviation r_dihedral_angle_6_deg 16.195 r_dihedral_angle_3_deg 11.872 r_dihedral_angle_2_deg 11.344 r_dihedral_angle_1_deg 6.986 r_lrange_it 6.538 r_lrange_other 6.435 r_scangle_it 5.196 r_scangle_other 5.196 r_scbond_other 3.431 r_scbond_it 3.429 r_mcangle_other 3.083 r_mcangle_it 3.072 r_mcbond_it 2.093 r_mcbond_other 2.045 r_angle_refined_deg 1.753 r_angle_other_deg 0.613 r_xyhbond_nbd_refined 0.227 r_nbd_refined 0.215 r_symmetry_nbd_other 0.202 r_symmetry_nbd_refined 0.198 r_nbtor_refined 0.188 r_nbd_other 0.161 r_symmetry_xyhbond_nbd_refined 0.112 r_chiral_restr 0.092 r_symmetry_nbtor_other 0.088 r_bond_refined_d 0.01 r_gen_planes_refined 0.009 r_bond_other_d 0.001 r_gen_planes_other 0.001
Non-Hydrogen Atoms Used in Refinement Non-Hydrogen Atoms Number Protein Atoms 1545 Nucleic Acid Atoms Solvent Atoms 143 Heterogen Atoms 10
Software Software Software Name Purpose REFMAC refinement CrystFEL data reduction CrystFEL data scaling PHASER phasing
