X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8356.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.9α = 90
b = 57.9β = 90
c = 150.39γ = 90
Symmetry
Space GroupP 41 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
11.983018622

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 SYNTHESISTHROUGHOUT1.98301823738599.950.194930.19390.24311RANDOM30.25
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]
0.50.5-0.99
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.832
r_dihedral_angle_4_deg15.191
r_dihedral_angle_3_deg14.557
r_dihedral_angle_1_deg7.53
r_scangle_it6.597
r_scbond_it5.024
r_mcangle_it2.12
r_angle_refined_deg1.967
r_mcbond_it1.673
r_angle_other_deg0.958
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.832
r_dihedral_angle_4_deg15.191
r_dihedral_angle_3_deg14.557
r_dihedral_angle_1_deg7.53
r_scangle_it6.597
r_scbond_it5.024
r_mcangle_it2.12
r_angle_refined_deg1.967
r_mcbond_it1.673
r_angle_other_deg0.958
r_symmetry_hbond_refined0.426
r_mcbond_other0.362
r_symmetry_vdw_other0.292
r_symmetry_vdw_refined0.279
r_nbd_refined0.203
r_nbd_other0.189
r_nbtor_refined0.185
r_chiral_restr0.134
r_xyhbond_nbd_refined0.105
r_nbtor_other0.092
r_bond_refined_d0.026
r_gen_planes_refined0.01
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1557
Nucleic Acid Atoms
Solvent Atoms100
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
FFTphasing