X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3UTQ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.2M ammonium chloride, 0.1M TRIS pH8, 20% PEG 6000
Crystal Properties
Matthews coefficientSolvent content
2.5551.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.21α = 90
b = 79.48β = 115.72
c = 58.2γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-06-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.97DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)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
11.3942.1698.30.0540.0340.99411.93.589266
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.391.4398.41.1070.6780.4751.73.56569

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 REPLACEMENTTHROUGHOUT3UTQ1.3942.1684676446798.130.17210.17060.2008RANDOM22.461
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]
0.91-0.810.23-0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.674
r_dihedral_angle_4_deg18.004
r_dihedral_angle_3_deg13.914
r_dihedral_angle_1_deg6.205
r_mcangle_it2.379
r_angle_refined_deg2.276
r_mcbond_it1.551
r_mcbond_other1.551
r_angle_other_deg0.969
r_chiral_restr0.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.674
r_dihedral_angle_4_deg18.004
r_dihedral_angle_3_deg13.914
r_dihedral_angle_1_deg6.205
r_mcangle_it2.379
r_angle_refined_deg2.276
r_mcbond_it1.551
r_mcbond_other1.551
r_angle_other_deg0.969
r_chiral_restr0.142
r_bond_refined_d0.024
r_gen_planes_refined0.014
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3182
Nucleic Acid Atoms
Solvent Atoms280
Heterogen Atoms64

Software

Software
Software NamePurpose
Aimlessdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction