X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.52881.6 M (NH4)2SO4, 50 MM TRIS PH 7.5, 4% (V/V) 1\,4 BUTANEDIOL AT 15 DEG C.
Crystal Properties
Matthews coefficientSolvent content
3.7767.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.074α = 90
b = 86.074β = 90
c = 110.475γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRRORS2007-09-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.946, 1.514ESRFID29

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
11.955.399.80.0820.711.6332912
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)
11.921000.863.211.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSIRASTHROUGHOUTNONE233.8627156144799.70.1840.1810.228RANDOM31.62
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]
-0.01-0.010.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.862
r_dihedral_angle_4_deg17.868
r_dihedral_angle_3_deg15.522
r_dihedral_angle_1_deg7.84
r_scangle_it5.362
r_scbond_it3.887
r_mcangle_it2.751
r_angle_refined_deg2.587
r_mcbond_it1.773
r_nbtor_refined0.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.862
r_dihedral_angle_4_deg17.868
r_dihedral_angle_3_deg15.522
r_dihedral_angle_1_deg7.84
r_scangle_it5.362
r_scbond_it3.887
r_mcangle_it2.751
r_angle_refined_deg2.587
r_mcbond_it1.773
r_nbtor_refined0.316
r_nbd_refined0.218
r_symmetry_hbond_refined0.206
r_chiral_restr0.198
r_xyhbond_nbd_refined0.196
r_symmetry_vdw_refined0.166
r_bond_refined_d0.032
r_gen_planes_refined0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1921
Nucleic Acid Atoms
Solvent Atoms216
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
autoSHARPphasing