X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7293JeffamimeED2001, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
5.47175577.52092

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 165.5α = 90
b = 165.5β = 90
c = 65.92γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker DIP-6040Rh-coated mirror2005-09-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.90000SPring-8BL44XU

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
13.761.299.40.0618.76.910332-4140.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
3.73.999.80.5273.87.11450

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 DIFFRACTIONMIRTHROUGHOUT3.720962248899.460.342210.341240.36154RANDOM185.155
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]
7.997.99-15.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.743
r_dihedral_angle_3_deg24.247
r_dihedral_angle_4_deg22.466
r_dihedral_angle_1_deg8.381
r_scangle_it1.602
r_angle_refined_deg1.556
r_mcangle_it1.355
r_scbond_it0.946
r_mcbond_it0.784
r_nbtor_refined0.332
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.743
r_dihedral_angle_3_deg24.247
r_dihedral_angle_4_deg22.466
r_dihedral_angle_1_deg8.381
r_scangle_it1.602
r_angle_refined_deg1.556
r_mcangle_it1.355
r_scbond_it0.946
r_mcbond_it0.784
r_nbtor_refined0.332
r_symmetry_vdw_refined0.317
r_nbd_refined0.293
r_xyhbond_nbd_refined0.245
r_chiral_restr0.099
r_symmetry_hbond_refined0.076
r_bond_refined_d0.013
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_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 Atoms2556
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SHARPphasing