X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529322% PEG4000, 200mM Ca Acetate, 100 mM Tris-HCl, 10 mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6154.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.776α = 90
b = 88.776β = 90
c = 134.392γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Monochromator2004-12-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X26C1.0NSLSX26C

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
11.530.899.40.08624.17.13098030980224
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)
1.51.5499.80.4653.8632638

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)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 DIFFRACTIONSADTHROUGHOUT1.530.793098030980165399.440.1460.1460.144190.17403RANDOM16.236
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]
-0.07-0.03-0.070.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.017
r_dihedral_angle_4_deg15.537
r_dihedral_angle_3_deg14.75
r_dihedral_angle_1_deg9.712
r_sphericity_free6.503
r_scangle_it4.064
r_scbond_it2.913
r_sphericity_bonded2.487
r_angle_other_deg2.348
r_mcangle_it2.119
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.017
r_dihedral_angle_4_deg15.537
r_dihedral_angle_3_deg14.75
r_dihedral_angle_1_deg9.712
r_sphericity_free6.503
r_scangle_it4.064
r_scbond_it2.913
r_sphericity_bonded2.487
r_angle_other_deg2.348
r_mcangle_it2.119
r_mcbond_it1.573
r_rigid_bond_restr1.529
r_angle_refined_deg1.489
r_mcbond_other0.495
r_symmetry_vdw_refined0.397
r_symmetry_metal_ion_refined0.334
r_symmetry_vdw_other0.266
r_symmetry_hbond_refined0.261
r_nbd_refined0.208
r_nbd_other0.197
r_xyhbond_nbd_refined0.188
r_nbtor_refined0.18
r_metal_ion_refined0.128
r_nbtor_other0.091
r_chiral_restr0.083
r_bond_refined_d0.013
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1355
Nucleic Acid Atoms
Solvent Atoms167
Heterogen Atoms37

Software

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