X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1RTSPDB entry 1RTS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION278Tris-HCl pH 8.5, PEG 4000, Li2SO4, VAPOR DIFFUSION, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
3.3563.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 158.202α = 90
b = 87.962β = 97.43
c = 68.043γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2008-05-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-21.038MAX III911-2

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
11.942098.90.053153.669498
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)
11.941.9798.70.6173.43476

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1RTS1.9419.4867377136698.520.2210.220.266RANDOM41.367
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.347
r_dihedral_angle_4_deg19.156
r_dihedral_angle_3_deg16.479
r_dihedral_angle_1_deg6.825
r_scangle_it5.241
r_scbond_it3.498
r_mcangle_it2.388
r_angle_refined_deg1.953
r_mcbond_it1.378
r_chiral_restr0.152
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.347
r_dihedral_angle_4_deg19.156
r_dihedral_angle_3_deg16.479
r_dihedral_angle_1_deg6.825
r_scangle_it5.241
r_scbond_it3.498
r_mcangle_it2.388
r_angle_refined_deg1.953
r_mcbond_it1.378
r_chiral_restr0.152
r_bond_refined_d0.026
r_gen_planes_refined0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4553
Nucleic Acid Atoms
Solvent Atoms369
Heterogen Atoms10

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345data collection
MOLREPphasing