X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP292grid of PEG 3350 vs. MgCl2 with a buffer of Bis-TRIS at pH 6-6.5
Crystal Properties
Matthews coefficientSolvent content
1.9938.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.386α = 79.75
b = 58.857β = 75.42
c = 94.046γ = 63.1
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDADSC QUANTUM 3152015-02-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.21.00004ALS5.0.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12.53581.10.0770.1080.0776.31.727230
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)
12.52.5924.20.4640.6560.4640.5221.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.53525828138579.730.2210.21830.2727RANDOM54.465
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]
0.050.860.13-2.230.643.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.167
r_dihedral_angle_4_deg16.113
r_dihedral_angle_3_deg13.67
r_dihedral_angle_1_deg5.368
r_angle_refined_deg1.112
r_angle_other_deg0.86
r_chiral_restr0.053
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.167
r_dihedral_angle_4_deg16.113
r_dihedral_angle_3_deg13.67
r_dihedral_angle_1_deg5.368
r_angle_refined_deg1.112
r_angle_other_deg0.86
r_chiral_restr0.053
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7145
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms156

Software

Software
Software NamePurpose
HKL-2000data reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
PHASERphasing