X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION72972.5 M (NH4)2SO4, Bis-Tris propane pH 7.0 and 10mM NaI, VAPOR DIFFUSION, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
1.935.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.632α = 90
b = 61.632β = 90
c = 274.284γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Si1112005-07-23MMAD
21x-ray100IMAGE PLATERIGAKU RAXIS IVVeriMax2005-08-11MSINGLE WAVELENGTH
1,21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID0.9797APS17-ID
2ROTATING ANODERIGAKU FR-E1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
1,222099.10.90.99.16219542189528.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1,222.0797.10.5460.5462.354.82073

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT220219542114571099.270.212170.212170.210570.26154RANDOM29.695
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]
1.530.771.53-2.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.264
r_dihedral_angle_4_deg22
r_dihedral_angle_3_deg16.224
r_dihedral_angle_1_deg6.316
r_scangle_it3.837
r_scbond_it2.736
r_mcangle_it1.678
r_angle_refined_deg1.673
r_mcbond_it1.086
r_nbtor_refined0.312
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.264
r_dihedral_angle_4_deg22
r_dihedral_angle_3_deg16.224
r_dihedral_angle_1_deg6.316
r_scangle_it3.837
r_scbond_it2.736
r_mcangle_it1.678
r_angle_refined_deg1.673
r_mcbond_it1.086
r_nbtor_refined0.312
r_symmetry_hbond_refined0.271
r_nbd_refined0.227
r_xyhbond_nbd_refined0.18
r_symmetry_vdw_refined0.174
r_chiral_restr0.129
r_bond_refined_d0.023
r_gen_planes_refined0.007
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2633
Nucleic Acid Atoms
Solvent Atoms168
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
SOLVEphasing
Omodel building