X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.3293100mM sodium cacodylate, 30% PEG200, 200mM zinc acetate, PH7.3, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
Crystal Properties
Matthews coefficientSolvent content
2.957.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.136α = 90
b = 114.122β = 90
c = 114.711γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU JUPITER 2102004-12-10MSINGLE WAVELENGTH
21x-ray100CCDRIGAKU JUPITER 2102004-12-10MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL26B1SPring-8BL26B1
2SYNCHROTRONSPRING-8 BEAMLINE BL26B1SPring-8BL26B1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1,22.25099.426556

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 DIFFRACTIONMADTHROUGHOUT2.240.4624819131397.80.189820.187730.22896RANDOM16.312
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]
0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.547
r_dihedral_angle_4_deg17.487
r_dihedral_angle_3_deg13.816
r_dihedral_angle_1_deg6.122
r_scangle_it2.222
r_scbond_it1.457
r_angle_refined_deg1.225
r_mcangle_it0.956
r_mcbond_it0.573
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.547
r_dihedral_angle_4_deg17.487
r_dihedral_angle_3_deg13.816
r_dihedral_angle_1_deg6.122
r_scangle_it2.222
r_scbond_it1.457
r_angle_refined_deg1.225
r_mcangle_it0.956
r_mcbond_it0.573
r_nbtor_refined0.306
r_symmetry_vdw_refined0.205
r_nbd_refined0.187
r_xyhbond_nbd_refined0.114
r_symmetry_hbond_refined0.106
r_chiral_restr0.074
r_metal_ion_refined0.074
r_bond_refined_d0.01
r_gen_planes_refined0.004
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_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 Atoms3061
Nucleic Acid Atoms
Solvent Atoms158
Heterogen Atoms14

Software

Software
Software NamePurpose
SOLVEphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling