X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M Tris pH 7.7 and 53% MPD
Crystal Properties
Matthews coefficientSolvent content
2.0840.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.872α = 90
b = 36.361β = 132.44
c = 99.555γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 1352014-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.5418

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
11.45099.815.69.5172222
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.599.12.315.8

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 DIFFRACTIONTHROUGHOUT1.45067596349398.10.125310.122310.18442RANDOM16.853
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]
-0.170.04-0.320.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.91
r_dihedral_angle_4_deg30.186
r_sphericity_free16.902
r_sphericity_bonded13.536
r_dihedral_angle_3_deg12.256
r_dihedral_angle_1_deg6.825
r_rigid_bond_restr5.887
r_long_range_B_refined5.071
r_scangle_other4.903
r_scbond_it4.651
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.91
r_dihedral_angle_4_deg30.186
r_sphericity_free16.902
r_sphericity_bonded13.536
r_dihedral_angle_3_deg12.256
r_dihedral_angle_1_deg6.825
r_rigid_bond_restr5.887
r_long_range_B_refined5.071
r_scangle_other4.903
r_scbond_it4.651
r_scbond_other4.651
r_long_range_B_other4.387
r_mcangle_it2.809
r_mcangle_other2.809
r_mcbond_other2.293
r_mcbond_it2.292
r_angle_refined_deg2.021
r_angle_other_deg0.891
r_chiral_restr0.126
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_gen_planes_other0.003
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2953
Nucleic Acid Atoms
Solvent Atoms576
Heterogen Atoms151

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata reduction
PROTEUM PLUSdata scaling
MOLREPphasing