X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6293MES, Glycerol, Sodium iodide, Ammonium Sulfate, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4750.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.059α = 90
b = 63.101β = 101.03
c = 107.164γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95CCDADSC QUANTUM 2102003-06-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE AR-NW12A1.0Photon FactoryAR-NW12A

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
11.75097.37550375503
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.71.7695.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.72067872761597.180.198630.198630.195760.23347RANDOM15.716
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]
-0.750.371.27-0.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.754
r_scangle_it5.111
r_scbond_it3.351
r_mcangle_it2.123
r_angle_refined_deg1.926
r_mcbond_it1.309
r_angle_other_deg1.263
r_symmetry_vdw_other0.256
r_nbd_other0.252
r_nbd_refined0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.754
r_scangle_it5.111
r_scbond_it3.351
r_mcangle_it2.123
r_angle_refined_deg1.926
r_mcbond_it1.309
r_angle_other_deg1.263
r_symmetry_vdw_other0.256
r_nbd_other0.252
r_nbd_refined0.23
r_xyhbond_nbd_refined0.176
r_symmetry_vdw_refined0.171
r_metal_ion_refined0.17
r_symmetry_hbond_refined0.162
r_chiral_restr0.129
r_nbtor_other0.089
r_bond_refined_d0.022
r_gen_planes_refined0.012
r_gen_planes_other0.011
r_bond_other_d0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4956
Nucleic Acid Atoms
Solvent Atoms382
Heterogen Atoms200

Software

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