X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6298ammonium sulfate, MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0740.48

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.37α = 90
b = 86.37β = 90
c = 124.16γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X9B0.97915NSLSX9B

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
11.75201000.07519.210542911
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.751.811002.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.7519.96188329938693.550.210250.204750.26269RANDOM23.21
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]
-0.04-0.02-0.040.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.994
r_scangle_it4.673
r_scbond_it2.807
r_mcangle_it1.787
r_angle_refined_deg1.75
r_angle_other_deg1.404
r_mcbond_it1.009
r_symmetry_vdw_other0.279
r_nbd_other0.247
r_nbd_refined0.235
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.994
r_scangle_it4.673
r_scbond_it2.807
r_mcangle_it1.787
r_angle_refined_deg1.75
r_angle_other_deg1.404
r_mcbond_it1.009
r_symmetry_vdw_other0.279
r_nbd_other0.247
r_nbd_refined0.235
r_symmetry_vdw_refined0.201
r_xyhbond_nbd_refined0.199
r_symmetry_hbond_refined0.168
r_chiral_restr0.11
r_nbtor_other0.088
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_gen_planes_other0.005
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8203
Nucleic Acid Atoms
Solvent Atoms792
Heterogen Atoms25

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing