4FHD

Spore photoproduct lyase complexed with dinucleoside spore photoproduct


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9293200 mM Li-sulfate, 100 mM Tris/HCl, 19-27% PEG800, 70 mM HEGA-8, anaerobically , pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthew coefficientSolvent content
2.4148.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.32α = 90
b = 58.92β = 90
c = 131.62γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-04-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.00000SLSX10SA

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
1271.9399.60.0712869228692-3-3
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)
122.199.70.484

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTwt structure without substrate271.932725227252144099.630.221190.221190.219440.25383RANDOM27.514
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]
0.320.04-0.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.587
r_dihedral_angle_4_deg14.847
r_dihedral_angle_3_deg14.357
r_dihedral_angle_1_deg5.751
r_scangle_it2.659
r_scbond_it1.566
r_angle_refined_deg1.14
r_mcangle_it1.137
r_angle_other_deg0.833
r_mcbond_it0.593
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.587
r_dihedral_angle_4_deg14.847
r_dihedral_angle_3_deg14.357
r_dihedral_angle_1_deg5.751
r_scangle_it2.659
r_scbond_it1.566
r_angle_refined_deg1.14
r_mcangle_it1.137
r_angle_other_deg0.833
r_mcbond_it0.593
r_mcbond_other0.104
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
r_sphericity_bonded
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_rigid_bond_restr
r_sphericity_free
r_xyhbond_nbd_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2802
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms103

Software

Software
Software NamePurpose
HEIDIdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling