X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.25277500 mM NaCl, 100 mM MES pH 6.25, and 20% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.7355.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.112α = 90
b = 119.166β = 90
c = 174.261γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2013-10-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.9787APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.82251000.09719.57.460016
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.822.8799.91.47.1

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 DIFFRACTIONTHROUGHOUT2.8124.8956928302399.430.242770.241490.26726RANDOM45.114
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]
0.060.01-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.472
r_dihedral_angle_3_deg14.984
r_dihedral_angle_4_deg14.107
r_dihedral_angle_1_deg4.699
r_long_range_B_refined3.675
r_long_range_B_other3.675
r_mcangle_it2.079
r_mcangle_other2.079
r_scangle_other1.807
r_mcbond_it1.191
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.472
r_dihedral_angle_3_deg14.984
r_dihedral_angle_4_deg14.107
r_dihedral_angle_1_deg4.699
r_long_range_B_refined3.675
r_long_range_B_other3.675
r_mcangle_it2.079
r_mcangle_other2.079
r_scangle_other1.807
r_mcbond_it1.191
r_mcbond_other1.191
r_scbond_it1.002
r_scbond_other1.002
r_angle_refined_deg0.919
r_angle_other_deg0.906
r_chiral_restr0.053
r_bond_refined_d0.005
r_bond_other_d0.003
r_gen_planes_refined0.003
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15786
Nucleic Acid Atoms
Solvent Atoms54
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement