1UUH

Hyaluronan binding domain of human CD44


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5HANGING-DROP PROTEIN 13 MG/ML; WELL BUFFER 12% PEG 3350, 50MM NACL, 10% GLYCEROL, pH 5.50
Crystal Properties
Matthews coefficientSolvent content
2.340

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.881α = 90
b = 77.266β = 90
c = 87.668γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2002-05-15MSINGLE 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
12.223.3199.80.0767.29893.8217476
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)
12.22.3299.60.183.163.53

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.257.731655388199.80.1860.249RANDOM17.45
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]
-0.280.47-0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.415
r_scangle_it4.485
r_scbond_it2.854
r_angle_refined_deg1.956
r_mcangle_it1.769
r_angle_other_deg1.004
r_mcbond_it0.982
r_symmetry_vdw_other0.273
r_nbd_other0.263
r_nbd_refined0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.415
r_scangle_it4.485
r_scbond_it2.854
r_angle_refined_deg1.956
r_mcangle_it1.769
r_angle_other_deg1.004
r_mcbond_it0.982
r_symmetry_vdw_other0.273
r_nbd_other0.263
r_nbd_refined0.24
r_symmetry_vdw_refined0.233
r_xyhbond_nbd_refined0.216
r_symmetry_hbond_refined0.176
r_chiral_restr0.138
r_nbtor_other0.098
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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 Atoms2334
Nucleic Acid Atoms
Solvent Atoms262
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
SOLVE/RESOLVEphasing