X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
152.2-2.8 M (NH4)2SO4, 100 MM MES PH 4.5-5.5
Crystal Properties
Matthews coefficientSolvent content
3.7867.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.926α = 90
b = 126.926β = 90
c = 113.859γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATEMARRESEARCH RAXIS IVOSMIC CONFOCAL MAXFLUX OPTICSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200B

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
12.44099.90.0524.85.439657
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)
12.42.5399.60.354.45.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIRASTHROUGHOUT2.4113.9639657210899.80.1880.1860.223RANDOM39.7
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]
0.160.080.16-0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.87
r_dihedral_angle_4_deg17.883
r_dihedral_angle_3_deg15.879
r_dihedral_angle_1_deg6.396
r_scangle_it3.374
r_scbond_it2.079
r_angle_refined_deg1.6
r_mcangle_it1.219
r_mcbond_it0.69
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.87
r_dihedral_angle_4_deg17.883
r_dihedral_angle_3_deg15.879
r_dihedral_angle_1_deg6.396
r_scangle_it3.374
r_scbond_it2.079
r_angle_refined_deg1.6
r_mcangle_it1.219
r_mcbond_it0.69
r_nbtor_refined0.305
r_symmetry_vdw_refined0.231
r_nbd_refined0.2
r_xyhbond_nbd_refined0.158
r_symmetry_hbond_refined0.136
r_chiral_restr0.098
r_bond_refined_d0.015
r_gen_planes_refined0.006
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 Atoms4808
Nucleic Acid Atoms
Solvent Atoms232
Heterogen Atoms221

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SOLVEphasing