X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2J4SPDB ENTRY 2J4S

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5277100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6553.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.9α = 90
b = 147.98β = 98.37
c = 64.01γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2012-02-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DA0.99SLSX06DA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.748.1110032.266.81186521186521-328.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.78610016367

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 REPLACEMENTTHROUGHOUTPDB ENTRY 2J4S1.748.11118652118652593399.960.180410.178810.21101RANDOM23.257
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]
-0.56-0.030.080.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.346
r_dihedral_angle_3_deg15.125
r_dihedral_angle_4_deg13.609
r_rigid_bond_restr13.03
r_dihedral_angle_1_deg6.343
r_angle_refined_deg2.533
r_chiral_restr0.224
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_sphericity_free
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.346
r_dihedral_angle_3_deg15.125
r_dihedral_angle_4_deg13.609
r_rigid_bond_restr13.03
r_dihedral_angle_1_deg6.343
r_angle_refined_deg2.533
r_chiral_restr0.224
r_bond_refined_d0.023
r_gen_planes_refined0.011
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7062
Nucleic Acid Atoms
Solvent Atoms696
Heterogen Atoms150

Software

Software
Software NamePurpose
Auto-Rickshawphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling