X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.9236.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.17α = 90
b = 77.17β = 90
c = 37.05γ = 90
Symmetry
Space GroupP 43 21 2

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
11.843010159

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 SYNTHESISTHROUGHOUT1.8430994921099.880.167860.167070.20613RANDOM27.367
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]
-0.34-0.340.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.475
r_dihedral_angle_4_deg20.368
r_dihedral_angle_3_deg14.28
r_scangle_it6.536
r_dihedral_angle_1_deg6.479
r_scbond_it4.254
r_mcangle_it1.85
r_angle_refined_deg1.73
r_mcbond_it1.277
r_angle_other_deg1.012
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.475
r_dihedral_angle_4_deg20.368
r_dihedral_angle_3_deg14.28
r_scangle_it6.536
r_dihedral_angle_1_deg6.479
r_scbond_it4.254
r_mcangle_it1.85
r_angle_refined_deg1.73
r_mcbond_it1.277
r_angle_other_deg1.012
r_symmetry_vdw_refined0.83
r_symmetry_vdw_other0.264
r_mcbond_other0.238
r_nbd_refined0.217
r_symmetry_hbond_refined0.215
r_nbd_other0.198
r_nbtor_refined0.176
r_xyhbond_nbd_refined0.153
r_chiral_restr0.115
r_nbtor_other0.088
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1001
Nucleic Acid Atoms
Solvent Atoms77
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
FFTphasing