X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.7M NA-CITRATE, 0.01M NA-BORATE PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.956.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 103.579α = 90
b = 108.518β = 90
c = 211.024γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORS2003-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.2BESSY14.2

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
11.833097.80.088.53.2103818-321.27
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)
11.831.8697.50.462.52.9

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 DIFFRACTIONMADTHROUGHOUT1.8229.5198613518997.50.1590.1570.192RANDOM18.48
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]
0.01-0.020.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.739
r_dihedral_angle_4_deg19.81
r_dihedral_angle_3_deg13.276
r_dihedral_angle_1_deg5.752
r_scangle_it4.05
r_scbond_it2.423
r_angle_refined_deg1.362
r_mcangle_it1.312
r_mcbond_it0.715
r_nbtor_refined0.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.739
r_dihedral_angle_4_deg19.81
r_dihedral_angle_3_deg13.276
r_dihedral_angle_1_deg5.752
r_scangle_it4.05
r_scbond_it2.423
r_angle_refined_deg1.362
r_mcangle_it1.312
r_mcbond_it0.715
r_nbtor_refined0.303
r_symmetry_vdw_refined0.284
r_symmetry_hbond_refined0.226
r_nbd_refined0.204
r_xyhbond_nbd_refined0.129
r_chiral_restr0.098
r_bond_refined_d0.014
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
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 Atoms7434
Nucleic Acid Atoms
Solvent Atoms991
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SOLVE/RESOLVEphasing