3IBM

CRYSTAL STRUCTURE OF cupin 2 domain-containing protein Hhal_0468 FROM Halorhodospira halophila


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529420% PEG3350, PH 7.5, 200MM POTASSIUM SODIUM TARTRATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
1.9336.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.791α = 90
b = 51.734β = 90
c = 117.784γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-06-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
125098.50.0787.15.920451-527.362
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)
122.0798.80.452.54.7

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 DIFFRACTIONSADTHROUGHOUT2201948765098.650.200190.198330.25767RANDOM35.282
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]
0.88-1.590.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.552
r_dihedral_angle_3_deg15.491
r_dihedral_angle_4_deg12.487
r_scangle_it7.888
r_dihedral_angle_1_deg6.706
r_scbond_it5.329
r_mcangle_it4.182
r_mcbond_it2.701
r_angle_refined_deg1.206
r_nbtor_refined0.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.552
r_dihedral_angle_3_deg15.491
r_dihedral_angle_4_deg12.487
r_scangle_it7.888
r_dihedral_angle_1_deg6.706
r_scbond_it5.329
r_mcangle_it4.182
r_mcbond_it2.701
r_angle_refined_deg1.206
r_nbtor_refined0.293
r_symmetry_hbond_refined0.163
r_nbd_refined0.156
r_xyhbond_nbd_refined0.147
r_symmetry_vdw_refined0.105
r_chiral_restr0.082
r_metal_ion_refined0.026
r_bond_refined_d0.008
r_gen_planes_refined0.004
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2336
Nucleic Acid Atoms
Solvent Atoms166
Heterogen Atoms10

Software

Software
Software NamePurpose
SHELXmodel building
REFMACrefinement
DENZOdata reduction
HKL-2000data scaling
SHELXphasing