X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.127712% PEG 8000, 100mM sodium chloride, 50mM Magnesium chloride, 100mM cacodylate, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.8757.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.968α = 90
b = 60.61β = 90.52
c = 65.588γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152011-04-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.9795SSRFBL17U

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
11.555099.70.04307.352281
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)
11.551.6199.50.66626.45173

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.72037531199699.50.199220.197070.23796RANDOM32.871
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]
0.35-0.060.78-1.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.473
r_dihedral_angle_4_deg17.12
r_dihedral_angle_3_deg13.455
r_dihedral_angle_1_deg6.619
r_sphericity_free5.097
r_sphericity_bonded4.454
r_scangle_it3.366
r_scbond_it2.421
r_rigid_bond_restr2.038
r_mcangle_it1.87
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.473
r_dihedral_angle_4_deg17.12
r_dihedral_angle_3_deg13.455
r_dihedral_angle_1_deg6.619
r_sphericity_free5.097
r_sphericity_bonded4.454
r_scangle_it3.366
r_scbond_it2.421
r_rigid_bond_restr2.038
r_mcangle_it1.87
r_angle_refined_deg1.487
r_mcbond_it1.205
r_nbtor_refined0.302
r_nbd_refined0.19
r_xyhbond_nbd_refined0.158
r_symmetry_hbond_refined0.153
r_symmetry_vdw_refined0.122
r_chiral_restr0.081
r_bond_refined_d0.01
r_gen_planes_refined0.006
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_refined
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1636
Nucleic Acid Atoms566
Solvent Atoms338
Heterogen Atoms33

Software

Software
Software NamePurpose
ADSCdata collection
PHASESphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling