X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.229117% PEG8000, 5mM Cobalt Chloride, 200mM ammonium sulfate, 100mM NaCitrate, pH 4.2, vapor diffusion, sitting drop, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.855.8
2.855.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.933α = 105.06
b = 71.672β = 107.33
c = 82.694γ = 93.09
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102006-06-18MSINGLE WAVELENGTH
21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID0.97625APS17-ID

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
11.853095.20.077103.8113793
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)
1.851.92770.4383.2

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSAS1.8529.656113173425894.5720.2160.21430.249thin shells15.727
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]
0.7331.125-0.2010.371-0.035-1.121
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.512
r_dihedral_angle_4_deg16.703
r_dihedral_angle_3_deg12.883
r_dihedral_angle_1_deg6.069
r_scangle_it3.604
r_mcangle_it3.135
r_scbond_it2.745
r_mcbond_it2.578
r_angle_refined_deg1.382
r_angle_other_deg0.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.512
r_dihedral_angle_4_deg16.703
r_dihedral_angle_3_deg12.883
r_dihedral_angle_1_deg6.069
r_scangle_it3.604
r_mcangle_it3.135
r_scbond_it2.745
r_mcbond_it2.578
r_angle_refined_deg1.382
r_angle_other_deg0.95
r_mcbond_other0.788
r_symmetry_vdw_other0.267
r_nbd_refined0.203
r_nbd_other0.198
r_symmetry_vdw_refined0.185
r_nbtor_refined0.173
r_xyhbond_nbd_refined0.137
r_symmetry_hbond_refined0.1
r_nbtor_other0.083
r_chiral_restr0.082
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9045
Nucleic Acid Atoms
Solvent Atoms372
Heterogen Atoms32

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing
RESOLVEphasing
REFMACrefinement
PDB_EXTRACTdata extraction
ARP/wARPmodel building
MolProbitymodel building