X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.7529815% PEG 5000, 0.2M MgCl2, pH 8.75, vapor diffusion, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1943.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 153.557α = 90
b = 48.107β = 127.31
c = 110.7γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-02-17MMAD
21
31
41
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.97904, 0.97918, 0.97818, 0.98034, 0.97951APS19-ID

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
11.655046.80.02813.91.67271122
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)
11.651.7122.10.1891.21713

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 DIFFRACTIONMADTHROUGHOUT1.6533.8169090353295.170.2510.2110.251RANDOM41.7
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]
-0.16-0.070.24-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.087
r_dihedral_angle_4_deg15.444
r_dihedral_angle_3_deg14.815
r_dihedral_angle_1_deg5.587
r_scangle_it2.115
r_scbond_it1.426
r_angle_refined_deg1.224
r_mcangle_it1.037
r_mcbond_it0.638
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.087
r_dihedral_angle_4_deg15.444
r_dihedral_angle_3_deg14.815
r_dihedral_angle_1_deg5.587
r_scangle_it2.115
r_scbond_it1.426
r_angle_refined_deg1.224
r_mcangle_it1.037
r_mcbond_it0.638
r_nbtor_refined0.308
r_symmetry_vdw_refined0.268
r_symmetry_hbond_refined0.213
r_nbd_refined0.204
r_xyhbond_nbd_refined0.15
r_chiral_restr0.115
r_metal_ion_refined0.083
r_bond_refined_d0.009
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5165
Nucleic Acid Atoms
Solvent Atoms441
Heterogen Atoms3

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
SOLVEphasing
RESOLVEphasing
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection