2BLP

RNase before unattenuated X-RAY burn


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.530 % PEG 5000 MME,1 M SODIUM CHLORIDE,50 MM PH 4.5 SODIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.7955.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.132α = 90
b = 64.132β = 90
c = 63.643γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDBENT MIRROR2004-12-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.45096.80.0410.931.955873-3
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)
11.41.4990.30.243.251.9

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 DIFFRACTIONOTHERTHROUGHOUT1.44528316150999.20.1470.1450.176RANDOM11.12
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]
-0.15-0.08-0.150.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.562
r_dihedral_angle_4_deg22.121
r_dihedral_angle_3_deg11.194
r_dihedral_angle_1_deg6.385
r_scangle_it4.532
r_scbond_it3.485
r_mcangle_it2.684
r_mcbond_it2.141
r_angle_refined_deg1.655
r_angle_other_deg0.992
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.562
r_dihedral_angle_4_deg22.121
r_dihedral_angle_3_deg11.194
r_dihedral_angle_1_deg6.385
r_scangle_it4.532
r_scbond_it3.485
r_mcangle_it2.684
r_mcbond_it2.141
r_angle_refined_deg1.655
r_angle_other_deg0.992
r_symmetry_hbond_refined0.532
r_nbd_refined0.319
r_symmetry_vdw_other0.282
r_symmetry_vdw_refined0.259
r_xyhbond_nbd_refined0.253
r_nbd_other0.232
r_nbtor_refined0.184
r_chiral_restr0.11
r_nbtor_other0.089
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms951
Nucleic Acid Atoms
Solvent Atoms143
Heterogen Atoms1

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
SHELXDphasing
SHELXEphasing
REFMACrefinement