X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SW1 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8291magnesium chloride, Tris, PEG 4000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
1.9938.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 161.5α = 90
b = 56.5β = 110.6
c = 116.1γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-06-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.9778SLSX06SA

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
11.85099.60.07710.790922909222226.8
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)
11.81.999.80.3323.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT1SW11.8509092286386455199.750.187850.187850.186420.21439RANDOM19.597
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]
-0.330.420.350.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.047
r_scangle_it4.049
r_scbond_it2.393
r_mcangle_it1.534
r_angle_refined_deg1.364
r_angle_other_deg0.825
r_mcbond_it0.822
r_symmetry_hbond_refined0.286
r_symmetry_vdw_other0.243
r_nbd_other0.229
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.047
r_scangle_it4.049
r_scbond_it2.393
r_mcangle_it1.534
r_angle_refined_deg1.364
r_angle_other_deg0.825
r_mcbond_it0.822
r_symmetry_hbond_refined0.286
r_symmetry_vdw_other0.243
r_nbd_other0.229
r_nbd_refined0.204
r_symmetry_vdw_refined0.179
r_xyhbond_nbd_refined0.146
r_metal_ion_refined0.089
r_chiral_restr0.085
r_nbtor_other0.083
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8644
Nucleic Acid Atoms
Solvent Atoms327
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
XDSdata scaling
MOLREPphasing