X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8533.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 33.1α = 90
b = 66.69β = 108.23
c = 39.25γ = 90
Symmetry
Space GroupP 1 21 1

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
11.843012996

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 SYNTHESISTHROUGHOUT1.84301272926792.160.156730.15540.22464RANDOM23.832
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]
0.641.2-0.390.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.007
r_dihedral_angle_4_deg23.439
r_dihedral_angle_3_deg11.949
r_dihedral_angle_1_deg8.073
r_scangle_it5.283
r_scbond_it4.224
r_angle_refined_deg2.154
r_mcangle_it2.074
r_mcbond_it1.384
r_angle_other_deg1.099
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.007
r_dihedral_angle_4_deg23.439
r_dihedral_angle_3_deg11.949
r_dihedral_angle_1_deg8.073
r_scangle_it5.283
r_scbond_it4.224
r_angle_refined_deg2.154
r_mcangle_it2.074
r_mcbond_it1.384
r_angle_other_deg1.099
r_mcbond_other0.334
r_symmetry_vdw_refined0.313
r_symmetry_vdw_other0.26
r_symmetry_hbond_refined0.234
r_nbd_refined0.21
r_nbd_other0.199
r_xyhbond_nbd_refined0.188
r_nbtor_refined0.17
r_chiral_restr0.138
r_nbtor_other0.095
r_bond_refined_d0.027
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1551
Nucleic Acid Atoms
Solvent Atoms153
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
FFTphasing