2BLQ

Elastase After A High Dose X-Ray "Burn"


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1.250 M AMMONIUM SULFATE,.1 M PH 5.0 SODIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
1.7930.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.767α = 90
b = 57.62β = 90
c = 74.075γ = 90
Symmetry
Space GroupP 21 21 21

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
115093.90.0512.612.3208901-3
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)
111.190.70.214.332.3

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 DIFFRACTIONOTHERTHROUGHOUT1.334545646243996.90.1150.1130.142RANDOM7.08
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]
0.030.02-0.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.435
r_dihedral_angle_4_deg15.086
r_dihedral_angle_3_deg10.893
r_dihedral_angle_1_deg6.546
r_scangle_it5.361
r_scbond_it4.28
r_mcangle_it2.823
r_mcbond_it2.033
r_angle_refined_deg1.82
r_angle_other_deg0.961
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.435
r_dihedral_angle_4_deg15.086
r_dihedral_angle_3_deg10.893
r_dihedral_angle_1_deg6.546
r_scangle_it5.361
r_scbond_it4.28
r_mcangle_it2.823
r_mcbond_it2.033
r_angle_refined_deg1.82
r_angle_other_deg0.961
r_symmetry_vdw_other0.308
r_nbd_refined0.211
r_nbd_other0.189
r_nbtor_refined0.184
r_chiral_restr0.146
r_xyhbond_nbd_refined0.142
r_symmetry_vdw_refined0.135
r_nbtor_other0.087
r_symmetry_hbond_refined0.082
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.001
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 Atoms1822
Nucleic Acid Atoms
Solvent Atoms266
Heterogen Atoms11

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
SHELXDphasing
SHELXEphasing
REFMACrefinement