Navigation Tabs 293K Joint X-ray Neutron with Cefotaxime: EXPLORING THE MECHANISM OF BETA-LACTAM RING PROTONATION IN THE CLASS A BETA-LACTAMASE ACYLATION MECHANISM USING NEUTRON AND X-RAY CRYSTALLOGRAPHY
NEUTRON DIFFRACTION - X-RAY DIFFRACTION
Crystallization Crystalization Experiments ID Method pH Temperature Details 1 5.9 2 6.1
Crystal Properties Matthews coefficient Solvent content 2.73 54.91 2.73 54.91
Crystal Data Unit Cell Length ( Å ) Angle ( ˚ ) a = 73.315 α = 90 b = 73.315 β = 90 c = 98.87 γ = 120
Symmetry Space Group P 32 2 1
Diffraction Diffraction Experiment ID # Crystal ID Scattering Type Data Collection Temperature Detector Detector Type Details Collection Date Monochromator Protocol 1 1 x-ray 293 IMAGE PLATE RIGAKU RAXIS IV++ 2010-04-05 M SINGLE WAVELENGTH 2 2 neutron 293 SNS ANGER CAMERA ORNL ANGER CAMERA MIRRORS M SINGLE WAVELENGTH
Radiation Source ID # Source Type Wavelength List Synchrotron Site Beamline 1 ROTATING ANODE RIGAKU FR-E DW 1.54 2 NUCLEAR REACTOR ORNL Spallation Neutron Source BEAMLINE MANDI 3.0 ORNL Spallation Neutron Source MANDI
Data Collection Overall ID # Resolution (High) Resolution (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Rrim I (All) Rpim I (All) 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 1.6 19.5 99.5 0.077 6.1 6.8 41094 2 2.2 15.21 71.4 0.171 0.17 9.4 3.9 11803
Highest Resolution Shell ID # Resolution (High) Resolution (Low) Percent Possible (All) R Merge I (Observed) R-Sym I (Observed) Rrim I (All) Rpim I (All) CC (Half) R Split (All) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All) 1 1.6 1.68 0.297 2.8 5.8 2 2.2 2.28 0.252 3.9 2.2
Refinement Statistics Diffraction ID Structure Solution Method Resolution (High) Resolution (Low) Cut-off Sigma (I) Cut-off Sigma (F) Number Reflections (All) Number Reflections (Observed) Number Reflections (R-Free) Percent Reflections (Observed) R-Factor (All) R-Factor (Observed) R-Work R-Free R-Free Selection Details Mean Isotropic B X-RAY DIFFRACTION MOLECULAR REPLACEMENT 1.598 19.503 1.34 41055 2066 99.53 0.1345 0.1334 0.1562 NEUTRON DIFFRACTION MOLECULAR REPLACEMENT 2.2 15.03 11579 574 72.26 0.218 0.2171 0.2363
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]
RMS Deviations Key Refinement Restraint Deviation f_dihedral_angle_d 19.221 f_angle_d 1.248 f_chiral_restr 0.087 f_bond_d 0.012 f_plane_restr 0.007
Non-Hydrogen Atoms Used in Refinement Non-Hydrogen Atoms Number Protein Atoms 1961 Nucleic Acid Atoms Solvent Atoms 238 Heterogen Atoms 51
Software Software Software Name Purpose CNS phasing PHENIX refinement Mantid data reduction Mantid data scaling d*TREK data reduction d*TREK data scaling
