X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729820% PEG 3350 + 0.2 M NaSO4, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.8734.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.6α = 90
b = 113.5β = 109.16
c = 54.8γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS2005-09-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.54

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
11.9528.61980.06513.83.84423243333-318.606
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.952750.2254.42.72375

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 REPLACEMENTTHROUGHOUT1.9528.6139001433398.310.208990.203060.26115RANDOM22.582
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]
-0.440.450.93-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.644
r_dihedral_angle_4_deg17.295
r_dihedral_angle_3_deg16.212
r_dihedral_angle_1_deg6.004
r_scangle_it3.95
r_scbond_it2.461
r_angle_refined_deg1.594
r_mcangle_it1.492
r_mcbond_it0.928
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.644
r_dihedral_angle_4_deg17.295
r_dihedral_angle_3_deg16.212
r_dihedral_angle_1_deg6.004
r_scangle_it3.95
r_scbond_it2.461
r_angle_refined_deg1.594
r_mcangle_it1.492
r_mcbond_it0.928
r_nbtor_refined0.307
r_symmetry_hbond_refined0.228
r_symmetry_vdw_refined0.21
r_nbd_refined0.209
r_xyhbond_nbd_refined0.146
r_chiral_restr0.106
r_bond_refined_d0.015
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4731
Nucleic Acid Atoms
Solvent Atoms155
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata scaling
XDSdata reduction
XSCALEdata scaling
MOLREPphasing