X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1TWSPDB entry 1TWS

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9291lithium sulfate, tris, pH 9, VAPOR DIFFUSION, HANGING DROP, temperature 219K
Crystal Properties
Matthews coefficientSolvent content
358.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 97.362α = 90
b = 97.362β = 90
c = 262.865γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2004-04-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.75501000.05757.311.51978119781-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.752.8599.90.3247.51219781

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 1TWS2.7550-31871518715100498.30.228710.228710.226010.27848RANDOM30.082
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]
4.382.194.38-6.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.696
r_scangle_it2.898
r_scbond_it1.813
r_angle_refined_deg1.732
r_mcangle_it1.178
r_mcbond_it0.603
r_symmetry_vdw_refined0.426
r_nbd_refined0.256
r_xyhbond_nbd_refined0.169
r_symmetry_hbond_refined0.154
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.696
r_scangle_it2.898
r_scbond_it1.813
r_angle_refined_deg1.732
r_mcangle_it1.178
r_mcbond_it0.603
r_symmetry_vdw_refined0.426
r_nbd_refined0.256
r_xyhbond_nbd_refined0.169
r_symmetry_hbond_refined0.154
r_chiral_restr0.106
r_bond_refined_d0.02
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4093
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms76

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
SCALEPACKdata scaling
CNSphasing