2A7B

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
2.2444.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 33.43α = 90
b = 53.76β = 90
c = 66.77γ = 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
11.654014704

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 SYNTHESISTHROUGHOUT1.6540150111470429399.90.1830.1820.228RANDOM18.62
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]
0.4-0.60.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.094
r_dihedral_angle_4_deg20.335
r_dihedral_angle_3_deg14.639
r_scangle_it9.071
r_dihedral_angle_1_deg6.276
r_scbond_it5.219
r_mcangle_it2.726
r_angle_refined_deg2.03
r_mcbond_it1.336
r_angle_other_deg0.877
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.094
r_dihedral_angle_4_deg20.335
r_dihedral_angle_3_deg14.639
r_scangle_it9.071
r_dihedral_angle_1_deg6.276
r_scbond_it5.219
r_mcangle_it2.726
r_angle_refined_deg2.03
r_mcbond_it1.336
r_angle_other_deg0.877
r_symmetry_vdw_refined0.838
r_symmetry_vdw_other0.32
r_mcbond_other0.285
r_symmetry_hbond_refined0.218
r_nbd_refined0.216
r_nbd_other0.2
r_nbtor_refined0.2
r_xyhbond_nbd_refined0.163
r_nbtor_other0.107
r_chiral_restr0.104
r_bond_refined_d0.025
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
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 Atoms947
Nucleic Acid Atoms
Solvent Atoms87
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement