X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.754.46

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.02α = 90
b = 97.59β = 90
c = 102.77γ = 90
Symmetry
Space GroupI 2 2 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
11.853040124

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 SYNTHESISTHROUGHOUT1.85303931281299.750.152530.1520.17701RANDOM12.945
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]
-1.171.41-0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.6
r_dihedral_angle_4_deg17.189
r_dihedral_angle_3_deg13.109
r_scangle_it6.207
r_dihedral_angle_1_deg5.083
r_scbond_it4.289
r_mcangle_it1.889
r_angle_refined_deg1.652
r_mcbond_it1.285
r_angle_other_deg0.882
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.6
r_dihedral_angle_4_deg17.189
r_dihedral_angle_3_deg13.109
r_scangle_it6.207
r_dihedral_angle_1_deg5.083
r_scbond_it4.289
r_mcangle_it1.889
r_angle_refined_deg1.652
r_mcbond_it1.285
r_angle_other_deg0.882
r_mcbond_other0.342
r_symmetry_vdw_other0.331
r_symmetry_vdw_refined0.288
r_metal_ion_refined0.237
r_nbd_refined0.23
r_nbd_other0.191
r_xyhbond_nbd_refined0.188
r_nbtor_refined0.182
r_symmetry_hbond_refined0.151
r_chiral_restr0.106
r_nbtor_other0.086
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3041
Nucleic Acid Atoms
Solvent Atoms238
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
FFTphasing