2A7A

On the Routine Use of Soft X-Rays in Macromolecular Crystallography, Part III- The Optimal Data Collection Wavelength


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.2745.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.968α = 90
b = 85.059β = 90
c = 88.367γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

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
11.754023439

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.754023941234395001000.1840.1830.206RANDOM8.3
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]
0.640.13-0.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.807
r_dihedral_angle_4_deg17.53
r_dihedral_angle_3_deg14.185
r_dihedral_angle_1_deg7.334
r_scangle_it5.713
r_scbond_it3.864
r_mcangle_it1.861
r_angle_refined_deg1.746
r_mcbond_it0.996
r_nbtor_refined0.318
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.807
r_dihedral_angle_4_deg17.53
r_dihedral_angle_3_deg14.185
r_dihedral_angle_1_deg7.334
r_scangle_it5.713
r_scbond_it3.864
r_mcangle_it1.861
r_angle_refined_deg1.746
r_mcbond_it0.996
r_nbtor_refined0.318
r_symmetry_vdw_refined0.279
r_nbd_refined0.221
r_symmetry_hbond_refined0.175
r_xyhbond_nbd_refined0.17
r_chiral_restr0.118
r_metal_ion_refined0.078
r_bond_refined_d0.016
r_gen_planes_refined0.007
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 Atoms1809
Nucleic Acid Atoms
Solvent Atoms119
Heterogen Atoms7

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling