X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.3298Crystals grown from 0.17 M NH4-citrate, pH 7.0, 17-18% PEG3350 and then soaked for 1 min in 0.1 M Tris, pH 8.3, 19-20% PEG3350 with 5 mM L-Asn
Crystal Properties
Matthews coefficientSolvent content
2.0640.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 151.22α = 90
b = 62.397β = 117.71
c = 140.875γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER R 4MMultilayer X-ray mirrors VariMax HF2018-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
12.124098.40.0710.0860.0478.13.165535
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)
12.122.1693.70.4250.5110.2810.8163.1

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 REPLACEMENTTHROUGHOUT2.124063323197798.40.16520.16310.2309RANDOM29.636
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]
0.31-0.830.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.689
r_dihedral_angle_4_deg16.316
r_dihedral_angle_3_deg15.111
r_dihedral_angle_1_deg6.88
r_angle_refined_deg1.932
r_angle_other_deg1.101
r_chiral_restr0.116
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.689
r_dihedral_angle_4_deg16.316
r_dihedral_angle_3_deg15.111
r_dihedral_angle_1_deg6.88
r_angle_refined_deg1.932
r_angle_other_deg1.101
r_chiral_restr0.116
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9537
Nucleic Acid Atoms
Solvent Atoms875
Heterogen Atoms51

Software

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