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
Starting Model(s) Initial Refinement Model(s) Type Source Accession Code Details experimental model PDB 2XR0 PDB ENTRY 2XR0PDB ENTRY 2XR0
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 ( ? ) Angle ( ? ) a = 73.315 ¦Á = 90 b = 73.315 ¦Â = 90 c = 98.87 ¦Ã = 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 (Depositor) R-Work (DCC) R-Free (Depositor) R-Free (DCC) 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 0.22 0.1562 0.24 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
