2BY6

Is radiation damage dependent on the dose-rate used during macromolecular crystallography data collection


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125% PEG 8000, 0.2 M AMMONIUM SULPHATE, 0.1 M TRIS-HCL PH 8.0
Crystal Properties
Matthews coefficientSolvent content
1.7328.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.262α = 90
b = 58.355β = 90
c = 66.765γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
11.32098.80.0611.83.8521457.88
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)
11.31.3793.40.253.62.9

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 DIFFRACTIONOTHERTHROUGHOUT1.319.8749953214098.70.1060.1050.139RANDOM7.42
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]
0.21-0.11-0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.311
r_dihedral_angle_4_deg19.768
r_dihedral_angle_3_deg11.157
r_dihedral_angle_1_deg7.234
r_scangle_it3.963
r_scbond_it3.319
r_angle_refined_deg2.437
r_mcangle_it2.399
r_mcbond_it1.759
r_angle_other_deg0.997
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.311
r_dihedral_angle_4_deg19.768
r_dihedral_angle_3_deg11.157
r_dihedral_angle_1_deg7.234
r_scangle_it3.963
r_scbond_it3.319
r_angle_refined_deg2.437
r_mcangle_it2.399
r_mcbond_it1.759
r_angle_other_deg0.997
r_nbd_refined0.434
r_symmetry_hbond_refined0.237
r_xyhbond_nbd_refined0.212
r_symmetry_vdw_other0.204
r_nbd_other0.199
r_nbtor_refined0.189
r_symmetry_vdw_refined0.164
r_chiral_restr0.125
r_nbtor_other0.092
r_bond_refined_d0.018
r_gen_planes_refined0.012
r_gen_planes_other0.006
r_bond_other_d0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms1629
Nucleic Acid Atoms
Solvent Atoms421
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling