X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.22900.1M Phosphate/Citrate pH4.2, 2.5M Ammonium Sulfate , VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.9157.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 119.26α = 90
b = 119.26β = 90
c = 429.1γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2005-03-14MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID0.97167, 0.97934, 0.97920APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.9103.2821000.0940.0946.29.6142555142555
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.921000.4050.4051.98.420471

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.93014241114241171521000.2150.2150.2130.239RANDOM23.493
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]
1.10.551.1-1.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.398
r_dihedral_angle_4_deg17.595
r_dihedral_angle_3_deg14.701
r_dihedral_angle_1_deg5.844
r_scangle_it2.561
r_scbond_it1.751
r_angle_refined_deg1.249
r_mcangle_it1.017
r_mcbond_it0.875
r_angle_other_deg0.872
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.398
r_dihedral_angle_4_deg17.595
r_dihedral_angle_3_deg14.701
r_dihedral_angle_1_deg5.844
r_scangle_it2.561
r_scbond_it1.751
r_angle_refined_deg1.249
r_mcangle_it1.017
r_mcbond_it0.875
r_angle_other_deg0.872
r_symmetry_vdw_refined0.263
r_symmetry_vdw_other0.241
r_nbd_refined0.21
r_nbd_other0.183
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.154
r_mcbond_other0.13
r_nbtor_other0.085
r_chiral_restr0.073
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10353
Nucleic Acid Atoms
Solvent Atoms529
Heterogen Atoms

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
CCP4data scaling
SHELXSphasing