2V9O

L-RHAMNULOSE-1-PHOSPHATE ALDOLASE FROM ESCHERICHIA COLI (MUTANT A87M- T109F-E192A)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.350% (V/V) ETHYLENE GLYCOL, 0.1 M HEPES (PH 7.5), 0.2 M LITHIUM SULFATE
Crystal Properties
Matthews coefficientSolvent content
2.855.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.193α = 90
b = 86.193β = 90
c = 89.873γ = 90
Symmetry
Space GroupP 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.954599.70.0613.454.33478053.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.951000.383.94.12

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1OJR1.9544.9544458334799.70.2060.2030.249RANDOM30.89
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]
0.970.97-1.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.72
r_dihedral_angle_3_deg19.043
r_dihedral_angle_4_deg18.804
r_dihedral_angle_1_deg6.957
r_scangle_it3.492
r_scbond_it2.626
r_angle_refined_deg2.267
r_mcangle_it1.486
r_mcbond_it1.045
r_symmetry_hbond_refined0.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.72
r_dihedral_angle_3_deg19.043
r_dihedral_angle_4_deg18.804
r_dihedral_angle_1_deg6.957
r_scangle_it3.492
r_scbond_it2.626
r_angle_refined_deg2.267
r_mcangle_it1.486
r_mcbond_it1.045
r_symmetry_hbond_refined0.39
r_nbtor_refined0.317
r_nbd_refined0.236
r_symmetry_vdw_refined0.221
r_xyhbond_nbd_refined0.203
r_chiral_restr0.183
r_bond_refined_d0.024
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4246
Nucleic Acid Atoms
Solvent Atoms239
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing