X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7293Ammonium Sulfate, pH 7.0, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.9257.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 123.213α = 90
b = 123.213β = 90
c = 47.424γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATERIGAKU RAXIS2006-11-15MSINGLE 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
12.555095.80.14113.695.99131791317511
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)
12.552.6495.60.4592.563.91306

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.5550125141251465995.870.196330.196330.193320.2555RANDOM42.118
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]
0.80.40.8-1.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.615
r_dihedral_angle_4_deg25.961
r_dihedral_angle_3_deg17.832
r_dihedral_angle_1_deg6.366
r_scangle_it2.996
r_scbond_it1.963
r_angle_refined_deg1.553
r_mcangle_it1.475
r_mcbond_it0.884
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.615
r_dihedral_angle_4_deg25.961
r_dihedral_angle_3_deg17.832
r_dihedral_angle_1_deg6.366
r_scangle_it2.996
r_scbond_it1.963
r_angle_refined_deg1.553
r_mcangle_it1.475
r_mcbond_it0.884
r_nbtor_refined0.308
r_symmetry_hbond_refined0.275
r_symmetry_vdw_refined0.26
r_nbd_refined0.211
r_xyhbond_nbd_refined0.189
r_chiral_restr0.105
r_bond_refined_d0.014
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2313
Nucleic Acid Atoms
Solvent Atoms71
Heterogen Atoms83

Software

Software
Software NamePurpose
HKL-2000data collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing