X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.8298PEG 4000, Sodium Acetate, Ammonium Acetate
Crystal Properties
Matthews coefficientSolvent content
2.1442.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.502α = 90
b = 100.052β = 90.01
c = 99.05γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2012-03-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U0.9793SSRFBL17U

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
11.455099.20.08713.83.9100087
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)
11.451.595.80.3033.19574

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 REPLACEMENTTHROUGHOUT1.4544.9995019499598.960.18230.18120.2039RANDOM18.396
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]
-0.240.020.140.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.813
r_dihedral_angle_4_deg14.742
r_dihedral_angle_3_deg12.754
r_dihedral_angle_1_deg3.503
r_angle_other_deg1.964
r_angle_refined_deg1.673
r_mcangle_it1.031
r_mcbond_it0.639
r_mcbond_other0.636
r_chiral_restr0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.813
r_dihedral_angle_4_deg14.742
r_dihedral_angle_3_deg12.754
r_dihedral_angle_1_deg3.503
r_angle_other_deg1.964
r_angle_refined_deg1.673
r_mcangle_it1.031
r_mcbond_it0.639
r_mcbond_other0.636
r_chiral_restr0.09
r_bond_refined_d0.013
r_bond_other_d0.012
r_gen_planes_refined0.009
r_gen_planes_other0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4741
Nucleic Acid Atoms
Solvent Atoms657
Heterogen Atoms144

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata collection
SCALEPACKdata scaling
PHASERphasing
PDB_EXTRACTdata extraction
Cootmodel building
Blu-Icedata collection