X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherour previous model of S1

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52910.05 M Calcium chloride, 0.1 M BIS-TRIS pH 6.5, 30% v/v Polyethylene glycol monomethyl ether 550
Crystal Properties
Matthews coefficientSolvent content
2.0239.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.84α = 106.42
b = 47.64β = 90.09
c = 62.6γ = 106.25
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2013-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.20.91841BESSY14.2

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
11.7535.5195.80.1028.12.2438989.9
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)
11.751.7894.70.5942.62.2

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 REPLACEMENTTHROUGHOUTour previous model of S11.7535.5143897225295.850.146010.144760.18815Random selection16.102
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]
-0.230.45-0.061.320.1-1.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.576
r_dihedral_angle_4_deg14.587
r_dihedral_angle_3_deg13.085
r_dihedral_angle_1_deg5.751
r_long_range_B_refined4.95
r_long_range_B_other4.608
r_scangle_other2.961
r_scbond_it1.937
r_scbond_other1.937
r_mcangle_other1.917
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.576
r_dihedral_angle_4_deg14.587
r_dihedral_angle_3_deg13.085
r_dihedral_angle_1_deg5.751
r_long_range_B_refined4.95
r_long_range_B_other4.608
r_scangle_other2.961
r_scbond_it1.937
r_scbond_other1.937
r_mcangle_other1.917
r_mcangle_it1.914
r_angle_refined_deg1.728
r_angle_other_deg1.482
r_mcbond_it1.291
r_mcbond_other1.282
r_chiral_restr0.115
r_bond_refined_d0.017
r_gen_planes_refined0.01
r_bond_other_d0.008
r_gen_planes_other0.005
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4098
Nucleic Acid Atoms
Solvent Atoms439
Heterogen Atoms168

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
MOLREPphasing
Cootmodel building