X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4AGUENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA
experimental modelPDB 4AAAENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.03M ZN CL, 30% PEG_6000, 5% ETHYLENE GLYCOL, MES PH5.5
Crystal Properties
Matthews coefficientSolvent content
2.7254.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.93α = 90
b = 63.93β = 90
c = 163.63γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2012-10-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
12.254.5499.90.110.75.2204462
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)
12.22.271000.632.52.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA2.245.8918821101397.10.216620.214250.220.262480.27RANDOM55.118
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]
1.271.271.27-4.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.15
r_dihedral_angle_4_deg24.066
r_dihedral_angle_3_deg14.956
r_dihedral_angle_1_deg6.554
r_mcangle_it1.823
r_scbond_it1.763
r_angle_refined_deg1.51
r_mcbond_it1.143
r_mcbond_other1.142
r_angle_other_deg0.793
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2319
Nucleic Acid Atoms
Solvent Atoms159
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing