X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5298ammonium sulfate, sodium cacodylate, sodium chloride, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.651.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.826α = 90
b = 94.997β = 90
c = 42.675γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-06-06MSINGLE WAVELENGTH
21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.0000SPring-8BL41XU

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
11.515099.60.0787.84571545715
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)
11.511.5698980.3356.9

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 DIFFRACTIONMIRASTHROUGHOUT1.5147.674567245672230499.590.1580.1580.1570.183RANDOM17.216
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]
0.04-0.060.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.163
r_dihedral_angle_4_deg16.618
r_dihedral_angle_3_deg13.526
r_dihedral_angle_1_deg6.227
r_scangle_it4.274
r_scbond_it2.652
r_mcangle_it1.829
r_angle_refined_deg1.704
r_angle_other_deg1.038
r_mcbond_it1.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.163
r_dihedral_angle_4_deg16.618
r_dihedral_angle_3_deg13.526
r_dihedral_angle_1_deg6.227
r_scangle_it4.274
r_scbond_it2.652
r_mcangle_it1.829
r_angle_refined_deg1.704
r_angle_other_deg1.038
r_mcbond_it1.03
r_mcbond_other0.29
r_metal_ion_refined0.247
r_nbd_refined0.229
r_symmetry_vdw_other0.223
r_xyhbond_nbd_refined0.196
r_nbd_other0.193
r_symmetry_hbond_refined0.188
r_nbtor_refined0.185
r_symmetry_vdw_refined0.113
r_chiral_restr0.1
r_nbtor_other0.089
r_gen_planes_other0.02
r_bond_refined_d0.017
r_gen_planes_refined0.011
r_bond_other_d0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1934
Nucleic Acid Atoms
Solvent Atoms363
Heterogen Atoms44

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
CNSphasing
CNSrefinement
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction