X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.3 M TRI-SODIUM CITRATE, 0.1 M SODIUM ACETATE TRIHYDRATE, PH 4.6, 40% (V/V) MPD
Crystal Properties
Matthews coefficientSolvent content
5.579

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 261.148α = 90
b = 151.288β = 90.41
c = 153.24γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.9540970.071534327162
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.02900.511.62.1

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 DIFFRACTIONSADTHROUGHOUT1.95203929712075995.70.1770.1760.192RANDOM18.7
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]
0.010.01-0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.482
r_scangle_it2.962
r_scbond_it1.785
r_angle_refined_deg1.232
r_mcangle_it1.076
r_angle_other_deg0.851
r_mcbond_it0.535
r_symmetry_vdw_other0.325
r_symmetry_vdw_refined0.246
r_nbd_other0.243
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.482
r_scangle_it2.962
r_scbond_it1.785
r_angle_refined_deg1.232
r_mcangle_it1.076
r_angle_other_deg0.851
r_mcbond_it0.535
r_symmetry_vdw_other0.325
r_symmetry_vdw_refined0.246
r_nbd_other0.243
r_nbd_refined0.207
r_symmetry_hbond_refined0.201
r_chiral_restr0.178
r_xyhbond_nbd_refined0.173
r_nbtor_other0.083
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms18824
Nucleic Acid Atoms
Solvent Atoms1767
Heterogen Atoms78

Software

Software
Software NamePurpose
HKLdata reduction
HKLdata scaling
SHELXphasing
SOLVEphasing
REFMACrefinement