X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HMFPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 2OO1PDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 3DAIPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 3HMHPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 2OSSPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 2OUOPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 3D7CPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY
experimental modelPDB 3DWYPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.527725% PEG_MME_2000, 0.015M NiCl, 0.1M Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.3447.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.431α = 90
b = 60.22β = 90
c = 109.907γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I031.000DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.1319.7599.40.0620.06214.34.4189841887144.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.132.2599.80.880.880.94.32738

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entries 3HMF, 2OO1, 3DAI, 3HMH, 2OSS, 2OUO, 3D7C, 3DWY2.1319.75190031883197399.090.20370.20370.20140.2486RANDOM50.8461
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]
0.510.04-0.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.493
r_dihedral_angle_4_deg20.708
r_dihedral_angle_3_deg15.792
r_dihedral_angle_1_deg5.315
r_angle_refined_deg1.324
r_angle_other_deg1.173
r_chiral_restr0.08
r_bond_refined_d0.016
r_gen_planes_refined0.008
r_bond_other_d0.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.493
r_dihedral_angle_4_deg20.708
r_dihedral_angle_3_deg15.792
r_dihedral_angle_1_deg5.315
r_angle_refined_deg1.324
r_angle_other_deg1.173
r_chiral_restr0.08
r_bond_refined_d0.016
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 Atoms1889
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms4

Software

Software
Software NamePurpose
SCALAdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
GDAdata collection
XDSdata reduction