X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION6.1303MES, Ammonium sulfate, pH 6.1, VAPOR DIFFUSION, temperature 303K
Crystal Properties
Matthews coefficientSolvent content
2.2650.292557

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.003α = 90
b = 62.969β = 100.96
c = 107.49γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS2003-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.0SPring-8BL41XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.85501000.071223.86063460627
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.851.921000.3434.13.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.854054446615099.960.157030.157050.153020.19252RANDOM11.618
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]
0.110.38-0.010.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.973
r_scangle_it4.871
r_scbond_it3.092
r_mcangle_it1.916
r_angle_refined_deg1.781
r_angle_other_deg1.264
r_mcbond_it1.069
r_symmetry_vdw_other0.3
r_symmetry_vdw_refined0.27
r_nbd_other0.251
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.973
r_scangle_it4.871
r_scbond_it3.092
r_mcangle_it1.916
r_angle_refined_deg1.781
r_angle_other_deg1.264
r_mcbond_it1.069
r_symmetry_vdw_other0.3
r_symmetry_vdw_refined0.27
r_nbd_other0.251
r_nbd_refined0.231
r_symmetry_hbond_refined0.2
r_xyhbond_nbd_refined0.151
r_chiral_restr0.111
r_metal_ion_refined0.109
r_nbtor_other0.09
r_bond_refined_d0.02
r_gen_planes_other0.018
r_gen_planes_refined0.014
r_bond_other_d0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5012
Nucleic Acid Atoms
Solvent Atoms449
Heterogen Atoms218

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
CNSphasing