X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
118-19% PEG 4000, 0.1M IMIDAZOLE, 0.5M NACL, 0.2M SODIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.5652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.959α = 90
b = 109.278β = 90.23
c = 197.001γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2004-04-22MSINGLE WAVELENGTH
21x-rayM
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1
2SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

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
12.260.9798.60.0910.63.12583186
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)
12.22.3295.80.253.72.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONSADTHROUGHOUTNONE2.2122.17253887440598.50.2010.20.23RANDOM24.46
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]
-0.86-0.092.1-1.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.782
r_dihedral_angle_4_deg18.729
r_dihedral_angle_3_deg15.607
r_dihedral_angle_1_deg6.223
r_scangle_it4.321
r_scbond_it2.749
r_mcangle_it1.731
r_angle_refined_deg1.435
r_mcbond_it1.087
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.782
r_dihedral_angle_4_deg18.729
r_dihedral_angle_3_deg15.607
r_dihedral_angle_1_deg6.223
r_scangle_it4.321
r_scbond_it2.749
r_mcangle_it1.731
r_angle_refined_deg1.435
r_mcbond_it1.087
r_nbtor_refined0.31
r_symmetry_hbond_refined0.281
r_symmetry_vdw_refined0.233
r_nbd_refined0.207
r_xyhbond_nbd_refined0.173
r_chiral_restr0.126
r_bond_refined_d0.019
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms32569
Nucleic Acid Atoms
Solvent Atoms1573
Heterogen Atoms636

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHELXphasing
autoSHARPphasing
REFMACrefinement