X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.9243.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.517α = 90
b = 73.541β = 90
c = 102.561γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.7271000.01257.546922
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.9100

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONOTHERTHROUGHOUTNONE1.726.614692125051000.1760.1730.215RANDOM24.38
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]
-0.150.070.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.233
r_dihedral_angle_4_deg16.752
r_dihedral_angle_3_deg12.795
r_dihedral_angle_1_deg4.929
r_scangle_it3.614
r_scbond_it2.435
r_mcangle_it1.576
r_mcbond_it1.356
r_angle_refined_deg1.245
r_angle_other_deg0.857
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.233
r_dihedral_angle_4_deg16.752
r_dihedral_angle_3_deg12.795
r_dihedral_angle_1_deg4.929
r_scangle_it3.614
r_scbond_it2.435
r_mcangle_it1.576
r_mcbond_it1.356
r_angle_refined_deg1.245
r_angle_other_deg0.857
r_symmetry_vdw_refined0.361
r_symmetry_vdw_other0.323
r_nbd_refined0.217
r_symmetry_hbond_refined0.214
r_nbd_other0.207
r_nbtor_refined0.183
r_xyhbond_nbd_refined0.149
r_nbtor_other0.086
r_chiral_restr0.072
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d0.004
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3556
Nucleic Acid Atoms
Solvent Atoms483
Heterogen Atoms56

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata reduction
MOSFLMdata scaling