X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.329130% PEG4000, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.0439.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.379α = 90
b = 57.379β = 90
c = 87.784γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42007-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.136.83584.30.089850416478493.515.1
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)
11.11.12982.30.5637.2

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.136.835041647849251083.730.135230.134330.15269RANDOM5.576
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]
0.080.08-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.767
r_dihedral_angle_4_deg17.771
r_dihedral_angle_3_deg9.995
r_dihedral_angle_1_deg6.209
r_angle_refined_deg1.099
r_angle_other_deg0.827
r_mcbond_it0.532
r_nbd_refined0.195
r_nbd_other0.187
r_nbtor_refined0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.767
r_dihedral_angle_4_deg17.771
r_dihedral_angle_3_deg9.995
r_dihedral_angle_1_deg6.209
r_angle_refined_deg1.099
r_angle_other_deg0.827
r_mcbond_it0.532
r_nbd_refined0.195
r_nbd_other0.187
r_nbtor_refined0.18
r_mcbond_other0.16
r_symmetry_vdw_other0.14
r_xyhbond_nbd_refined0.088
r_nbtor_other0.084
r_symmetry_hbond_refined0.08
r_chiral_restr0.073
r_symmetry_vdw_refined0.036
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_mcangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1240
Nucleic Acid Atoms
Solvent Atoms398
Heterogen Atoms10

Software

Software
Software NamePurpose
DNAdata collection
X-PLORmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
X-PLORphasing