3W2Z

Crystal structure of the cyanobacterial protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.527720% PEG8000, 0.2M POTASSIUM IODIDE, pH 7.5, VAPOR DIFFUSION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.2562.21

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.133α = 90
b = 69.133β = 90
c = 124.11γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-10-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5APhoton FactoryBL-5A

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
11.85099.70.05713.528763
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)
11.81.8698.90.39913.3

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 DIFFRACTIONSADTHROUGHOUT1.828.3127175144899.40.1990.1970.224RANDOM29.47
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]
0.320.32-0.64
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.622
r_dihedral_angle_4_deg18.183
r_dihedral_angle_3_deg14.693
r_dihedral_angle_1_deg5.567
r_scangle_it4.314
r_scbond_it2.6
r_mcangle_it1.812
r_angle_refined_deg1.519
r_mcbond_it1.01
r_symmetry_hbond_refined0.503
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.622
r_dihedral_angle_4_deg18.183
r_dihedral_angle_3_deg14.693
r_dihedral_angle_1_deg5.567
r_scangle_it4.314
r_scbond_it2.6
r_mcangle_it1.812
r_angle_refined_deg1.519
r_mcbond_it1.01
r_symmetry_hbond_refined0.503
r_nbtor_refined0.307
r_symmetry_vdw_refined0.261
r_nbd_refined0.227
r_xyhbond_nbd_refined0.203
r_chiral_restr0.121
r_bond_refined_d0.015
r_gen_planes_refined0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1438
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms44

Software

Software
Software NamePurpose
SOLVEphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling