X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.52910.1M HEPES pH 7.5, 25% w/v PEG 3350, VAPOR DIFFUSION, temperature 291.0K
Crystal Properties
Matthews coefficientSolvent content
2.2645.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.82α = 90
b = 50.852β = 90
c = 68.278γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315monochromater2008-02-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5A0.9798Photon FactoryBL-5A

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
12.15096.40.234129732
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)
2.12.1599.60.2346.212

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 DIFFRACTIONSADTHROUGHOUT2.13095845241000.208420.204490.28233RANDOM26.103
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]
0.04-0.220.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.238
r_dihedral_angle_4_deg28.635
r_dihedral_angle_3_deg16.132
r_dihedral_angle_1_deg9.143
r_scangle_it4.072
r_scbond_it2.689
r_angle_refined_deg1.886
r_mcangle_it1.766
r_mcbond_it1.055
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.238
r_dihedral_angle_4_deg28.635
r_dihedral_angle_3_deg16.132
r_dihedral_angle_1_deg9.143
r_scangle_it4.072
r_scbond_it2.689
r_angle_refined_deg1.886
r_mcangle_it1.766
r_mcbond_it1.055
r_nbtor_refined0.309
r_symmetry_hbond_refined0.247
r_nbd_refined0.233
r_xyhbond_nbd_refined0.23
r_symmetry_vdw_refined0.19
r_chiral_restr0.139
r_bond_refined_d0.019
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1281
Nucleic Acid Atoms
Solvent Atoms188
Heterogen Atoms

Software

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