3BOI

Snow Flea Antifreeze Protein Racemate


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.0540.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.603α = 88.69
b = 32.404β = 89.18
c = 59.849γ = 73.41
Symmetry
Space GroupP -1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-03-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-BAPS23-ID-B

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
10.955078.20.08417.44.3101192-3
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)
10.950.9818.90.423.63.3

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUTPDB ENTRY 3B0G1259205092050490987.10.2190.2180.233RANDOM7.95
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]
0.570.270.67-0.45-0.06-0.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.875
r_dihedral_angle_3_deg11.17
r_dihedral_angle_1_deg7.079
r_dihedral_angle_4_deg4.052
r_sphericity_bonded3.627
r_scangle_it3.348
r_scbond_it2.539
r_mcangle_it2.006
r_angle_refined_deg1.613
r_mcbond_it1.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.875
r_dihedral_angle_3_deg11.17
r_dihedral_angle_1_deg7.079
r_dihedral_angle_4_deg4.052
r_sphericity_bonded3.627
r_scangle_it3.348
r_scbond_it2.539
r_mcangle_it2.006
r_angle_refined_deg1.613
r_mcbond_it1.44
r_angle_other_deg1.101
r_rigid_bond_restr1.017
r_mcbond_other0.629
r_symmetry_hbond_refined0.392
r_symmetry_vdw_refined0.237
r_symmetry_vdw_other0.203
r_nbd_refined0.183
r_nbtor_refined0.179
r_nbd_other0.173
r_xyhbond_nbd_refined0.109
r_nbtor_other0.099
r_chiral_restr0.065
r_bond_other_d0.015
r_bond_refined_d0.014
r_gen_planes_refined0.005
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_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms895
Nucleic Acid Atoms
Solvent Atoms189
Heterogen Atoms

Software

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