X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6289Tacsimate, Sodium citrate tribasic dihydrate, PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.7555.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.639α = 90
b = 128.137β = 90
c = 266.063γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-06-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U1.0SSRFBL17U

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.655099.60.117.47.461847
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.652.7499.40.83.87.5

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 DIFFRACTIONSADTHROUGHOUT2.653058632312299.340.213350.210480.2661RANDOM87.04
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]
-4.522.232.28
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free69.054
r_sphericity_bonded41.922
r_dihedral_angle_2_deg33.257
r_dihedral_angle_4_deg17.337
r_dihedral_angle_3_deg17.15
r_long_range_B_refined11.88
r_long_range_B_other11.759
r_scangle_other10.254
r_mcangle_it9.823
r_mcangle_other9.823
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free69.054
r_sphericity_bonded41.922
r_dihedral_angle_2_deg33.257
r_dihedral_angle_4_deg17.337
r_dihedral_angle_3_deg17.15
r_long_range_B_refined11.88
r_long_range_B_other11.759
r_scangle_other10.254
r_mcangle_it9.823
r_mcangle_other9.823
r_scbond_it7.969
r_scbond_other7.969
r_mcbond_other7.287
r_mcbond_it7.286
r_rigid_bond_restr5.832
r_dihedral_angle_1_deg4.734
r_angle_other_deg1.485
r_angle_refined_deg1.305
r_chiral_restr0.069
r_bond_refined_d0.009
r_bond_other_d0.006
r_gen_planes_refined0.005
r_gen_planes_other0.005
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 Atoms12585
Nucleic Acid Atoms
Solvent Atoms10
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing