X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CF3PDB ENTRY 1CF3

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.52964.9 MG/ML CHOLINE OXIDASE, 100 MM BIS TRIS PROPANE PH 8.5, 1.2 M AMMONIUM SULFATE, 10% V/V DMSO, 23 C CRYSTALS WERE CRYOPROTECTED BY SOAKING FOR 2 MIN IN 3.4 M SODIUM MALONATE PH 7
Crystal Properties
Matthews coefficientSolvent content
2.550

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.355α = 90
b = 84.355β = 90
c = 343.45γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-03-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-IDAPS22-ID

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
11.861.9192.30.0717.73.9975462
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)
11.861.9163.20.322.32.8

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 1CF31.865092403489492.60.1710.1690.212RANDOM23.14
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]
0.830.83-1.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.321
r_dihedral_angle_4_deg18.757
r_dihedral_angle_3_deg15.075
r_dihedral_angle_1_deg6.664
r_scangle_it3.655
r_scbond_it2.315
r_angle_refined_deg1.515
r_mcangle_it1.346
r_mcbond_it0.933
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.321
r_dihedral_angle_4_deg18.757
r_dihedral_angle_3_deg15.075
r_dihedral_angle_1_deg6.664
r_scangle_it3.655
r_scbond_it2.315
r_angle_refined_deg1.515
r_mcangle_it1.346
r_mcbond_it0.933
r_nbtor_refined0.308
r_nbd_refined0.206
r_symmetry_vdw_refined0.205
r_symmetry_hbond_refined0.203
r_xyhbond_nbd_refined0.164
r_chiral_restr0.112
r_bond_refined_d0.014
r_gen_planes_refined0.006
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 Atoms8162
Nucleic Acid Atoms
Solvent Atoms969
Heterogen Atoms118

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing