X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4N57 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.6291.1512% PEG3350, 50-90 mM Ammonium citrate
Crystal Properties
Matthews coefficientSolvent content
2.7254.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.22α = 90
b = 65.04β = 91.18
c = 78.78γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2015-03-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.972957ESRFID23-1

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
12.3537.194.70.0348.91.92996528377
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)
12.352.4396.60.232.51.9

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 REPLACEMENTTHROUGHOUT4N572.3537.128377139294.70.22960.2270.2784RANDOM63.306
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]
8.43-1.09-6.4-1.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.211
r_dihedral_angle_4_deg20.228
r_dihedral_angle_3_deg18.778
r_dihedral_angle_1_deg5.86
r_mcangle_it4.13
r_mcbond_it2.726
r_mcbond_other2.726
r_angle_refined_deg1.538
r_angle_other_deg1.225
r_chiral_restr0.091
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.211
r_dihedral_angle_4_deg20.228
r_dihedral_angle_3_deg18.778
r_dihedral_angle_1_deg5.86
r_mcangle_it4.13
r_mcbond_it2.726
r_mcbond_other2.726
r_angle_refined_deg1.538
r_angle_other_deg1.225
r_chiral_restr0.091
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d0.005
r_gen_planes_other0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4876
Nucleic Acid Atoms
Solvent Atoms55
Heterogen Atoms41

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
PDB_EXTRACTdata extraction
Cootmodel building
DNAdata collection