2A7J

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
1.9938.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.32α = 90
b = 56.97β = 90
c = 73.32γ = 90
Symmetry
Space GroupP 21 21 21

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
11.654024957

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.65402495750899.80.1480.1470.189RANDOM10.58
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]
0.280.16-0.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.689
r_dihedral_angle_4_deg17.524
r_dihedral_angle_3_deg11.878
r_dihedral_angle_1_deg6.069
r_scangle_it4.547
r_scbond_it3.259
r_mcangle_it1.634
r_angle_refined_deg1.483
r_mcbond_it0.928
r_angle_other_deg0.799
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.689
r_dihedral_angle_4_deg17.524
r_dihedral_angle_3_deg11.878
r_dihedral_angle_1_deg6.069
r_scangle_it4.547
r_scbond_it3.259
r_mcangle_it1.634
r_angle_refined_deg1.483
r_mcbond_it0.928
r_angle_other_deg0.799
r_symmetry_vdw_other0.289
r_mcbond_other0.231
r_symmetry_hbond_refined0.222
r_nbd_refined0.213
r_nbtor_refined0.196
r_nbd_other0.193
r_xyhbond_nbd_refined0.167
r_symmetry_vdw_refined0.146
r_metal_ion_refined0.142
r_chiral_restr0.094
r_nbtor_other0.091
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1845
Nucleic Acid Atoms
Solvent Atoms296
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling