X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.2144.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.03α = 90
b = 59.34β = 90
c = 98.71γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X122.00EMBL/DESY, HAMBURGX12

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.823029278

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.82302868359595.210.192220.191030.24749RANDOM30.492
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]
-0.61-0.691.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.064
r_dihedral_angle_4_deg23.218
r_dihedral_angle_3_deg14.806
r_scangle_it7.043
r_dihedral_angle_1_deg5.816
r_scbond_it5.266
r_mcangle_it2.181
r_angle_refined_deg1.965
r_mcbond_it1.701
r_angle_other_deg0.991
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.064
r_dihedral_angle_4_deg23.218
r_dihedral_angle_3_deg14.806
r_scangle_it7.043
r_dihedral_angle_1_deg5.816
r_scbond_it5.266
r_mcangle_it2.181
r_angle_refined_deg1.965
r_mcbond_it1.701
r_angle_other_deg0.991
r_mcbond_other0.437
r_symmetry_vdw_refined0.29
r_symmetry_vdw_other0.285
r_nbd_refined0.249
r_xyhbond_nbd_refined0.222
r_nbd_other0.184
r_nbtor_refined0.184
r_chiral_restr0.135
r_symmetry_hbond_refined0.097
r_nbtor_other0.09
r_metal_ion_refined0.057
r_bond_refined_d0.025
r_gen_planes_refined0.011
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2593
Nucleic Acid Atoms
Solvent Atoms125
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
FFTphasing