2BXZ

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


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8633.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.418α = 90
b = 66.529β = 90
c = 152.522γ = 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
11.753099.60.1110.83.562111
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)
11.751.8499.60.462.13.5

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 DIFFRACTIONOTHERTHROUGHOUT1.752058951247999.50.150.1490.188RANDOM15.6
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]
1.4-1.36-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.521
r_dihedral_angle_4_deg16.662
r_dihedral_angle_3_deg12.151
r_dihedral_angle_1_deg5.85
r_scangle_it3.271
r_scbond_it2.297
r_angle_refined_deg1.474
r_mcangle_it1.399
r_mcbond_it0.917
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.521
r_dihedral_angle_4_deg16.662
r_dihedral_angle_3_deg12.151
r_dihedral_angle_1_deg5.85
r_scangle_it3.271
r_scbond_it2.297
r_angle_refined_deg1.474
r_mcangle_it1.399
r_mcbond_it0.917
r_nbtor_refined0.307
r_symmetry_hbond_refined0.265
r_symmetry_vdw_refined0.235
r_nbd_refined0.209
r_xyhbond_nbd_refined0.162
r_chiral_restr0.104
r_bond_refined_d0.017
r_gen_planes_refined0.008
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 Atoms4601
Nucleic Acid Atoms
Solvent Atoms856
Heterogen Atoms83

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling