X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP730020% PEG 3350, 0.2M Mg(OAc)2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.1342.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.125α = 90
b = 60.663β = 108.68
c = 86.705γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU2006-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.8982.297.90.0880.1194.44451144511

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.8982.242238225597.150.179060.176470.22751RANDOM22.497
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]
0.99-0.42-0.2-1.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.417
r_dihedral_angle_4_deg17.5
r_dihedral_angle_3_deg13.386
r_dihedral_angle_1_deg6.671
r_scangle_it3.54
r_scbond_it2.403
r_angle_refined_deg1.562
r_mcangle_it1.394
r_mcbond_it0.894
r_nbtor_refined0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.417
r_dihedral_angle_4_deg17.5
r_dihedral_angle_3_deg13.386
r_dihedral_angle_1_deg6.671
r_scangle_it3.54
r_scbond_it2.403
r_angle_refined_deg1.562
r_mcangle_it1.394
r_mcbond_it0.894
r_nbtor_refined0.3
r_symmetry_vdw_refined0.206
r_nbd_refined0.203
r_symmetry_hbond_refined0.189
r_xyhbond_nbd_refined0.18
r_chiral_restr0.105
r_bond_refined_d0.017
r_gen_planes_refined0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4427
Nucleic Acid Atoms
Solvent Atoms624
Heterogen Atoms60

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing