X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4S38 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.52930.1 M BIS-TRIS PROPANE, 20% PEG3350, 0.2 M Na2SO4 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6854.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 111.09α = 90
b = 62.1β = 127.1
c = 86.14γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.0SLSX10SA

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
11.83098.60.04414.63436584304722
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)
11.81.9980.4682.4

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT4S381.81543046408932153990.152960.150510.20011RANDOM32.831
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]
-1.44-0.452.82-0.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.483
r_sphericity_free27.303
r_dihedral_angle_4_deg17.771
r_dihedral_angle_3_deg14.781
r_sphericity_bonded9.041
r_dihedral_angle_1_deg5.314
r_scangle_other4.488
r_long_range_B_refined4.382
r_long_range_B_other4.326
r_scbond_it3.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.483
r_sphericity_free27.303
r_dihedral_angle_4_deg17.771
r_dihedral_angle_3_deg14.781
r_sphericity_bonded9.041
r_dihedral_angle_1_deg5.314
r_scangle_other4.488
r_long_range_B_refined4.382
r_long_range_B_other4.326
r_scbond_it3.96
r_scbond_other3.958
r_mcangle_it3.372
r_mcangle_other3.371
r_rigid_bond_restr3.104
r_mcbond_it2.851
r_mcbond_other2.84
r_angle_refined_deg2.295
r_angle_other_deg1.301
r_chiral_restr0.092
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3076
Nucleic Acid Atoms
Solvent Atoms167
Heterogen Atoms24

Software

Software
Software NamePurpose
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing