X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.72930.2 M Sodium Chloride, 0.1 M Bis-Tris pH 5.7, 27 % (w/v) PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2445.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.684α = 90
b = 120.768β = 93.99
c = 49.291γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-09-26MSINGLE 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 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
12.560.384990.1283.3175011750125.823
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)
12.52.6499.30.5050.5051.43.42557

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.549.22174771747789098.910.21120.21120.20860.2573RANDOM35.5556
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]
-0.560.440.96-0.43
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_2_deg36.964
f_dihedral_angle_4_deg14.241
f_dihedral_angle_3_deg12.498
f_dihedral_angle_1_deg4.685
f_angle_refined_deg0.876
f_angle_other_deg0.661
f_chiral_restr0.047
f_bond_refined_d0.004
f_gen_planes_refined0.003
f_bond_other_d0.001
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_2_deg36.964
f_dihedral_angle_4_deg14.241
f_dihedral_angle_3_deg12.498
f_dihedral_angle_1_deg4.685
f_angle_refined_deg0.876
f_angle_other_deg0.661
f_chiral_restr0.047
f_bond_refined_d0.004
f_gen_planes_refined0.003
f_bond_other_d0.001
f_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4011
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms56

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
PHENIXrefinement