X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.529320%(w/v) PEG 4000, 0.2M MgCl2, 100mM Tris-HCl pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.141.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.689α = 90
b = 46.584β = 90
c = 161.587γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95CCDADSC QUANTUM 2702009-04-28SINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NE3A1.00Photon FactoryAR-NE3A

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
1244.76699.756323305

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 REPLACEMENTTHROUGHOUT244.76623305125599.760.197680.194740.2548RANDOM19.594
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
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.952
r_dihedral_angle_4_deg26.767
r_dihedral_angle_3_deg17.035
r_dihedral_angle_1_deg8.172
r_scangle_it4.748
r_scbond_it2.861
r_mcangle_it2.07
r_angle_refined_deg1.733
r_mcbond_it1.217
r_nbtor_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.952
r_dihedral_angle_4_deg26.767
r_dihedral_angle_3_deg17.035
r_dihedral_angle_1_deg8.172
r_scangle_it4.748
r_scbond_it2.861
r_mcangle_it2.07
r_angle_refined_deg1.733
r_mcbond_it1.217
r_nbtor_refined0.316
r_symmetry_vdw_refined0.246
r_nbd_refined0.222
r_chiral_restr0.153
r_xyhbond_nbd_refined0.14
r_symmetry_hbond_refined0.133
r_bond_refined_d0.018
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2752
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms46

Software

Software
Software NamePurpose
REFMACrefinement