X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3W04 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5291HEPES 0.1M, MPD 5%, PEG 6000 8%
Crystal Properties
Matthews coefficientSolvent content
2.1643.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.005α = 90
b = 88.433β = 90
c = 119.026γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2015-11-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
11.2748.011000.1540.1590.0420.9991214.513417910.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.271.291001.9922.0660.5430.54914.3

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 REPLACEMENTTHROUGHOUT3W041.2744.5212721468621000.1210.11920.1542RANDOM13.154
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]
-1.350.680.67
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free30.654
r_dihedral_angle_2_deg26.064
r_dihedral_angle_4_deg17.387
r_dihedral_angle_3_deg11.348
r_sphericity_bonded11.08
r_dihedral_angle_1_deg6.016
r_rigid_bond_restr3.331
r_angle_refined_deg1.958
r_angle_other_deg1.763
r_chiral_restr0.136
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free30.654
r_dihedral_angle_2_deg26.064
r_dihedral_angle_4_deg17.387
r_dihedral_angle_3_deg11.348
r_sphericity_bonded11.08
r_dihedral_angle_1_deg6.016
r_rigid_bond_restr3.331
r_angle_refined_deg1.958
r_angle_other_deg1.763
r_chiral_restr0.136
r_bond_refined_d0.02
r_gen_planes_refined0.014
r_gen_planes_other0.014
r_bond_other_d0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4116
Nucleic Acid Atoms
Solvent Atoms647
Heterogen Atoms52

Software

Software
Software NamePurpose
XDSdata processing
Aimlessdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction