2C6U

Crystal structure of human CLEC-2 (CLEC1B)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.520% W/V POLYETHYLENE GLYCOL MONOMETHYL ETHER 5000 0.1M BIS-TRIS PH 6.5
Crystal Properties
Matthews coefficientSolvent content
1.8131.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.064α = 90
b = 55.065β = 90
c = 56.165γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2005-10-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
11.4450880.0449.0211.420396-3
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)
11.441.4924.40.1110.132.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTCOMPOSITE MODEL - SEE REMARKS1.639.311411476299.80.1610.1590.198RANDOM13.02
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]
0.66-0.43-0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.264
r_dihedral_angle_4_deg18.92
r_dihedral_angle_3_deg14.222
r_dihedral_angle_1_deg6.163
r_scangle_it3.131
r_scbond_it2.168
r_mcangle_it1.191
r_angle_refined_deg1.187
r_mcbond_it0.779
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.264
r_dihedral_angle_4_deg18.92
r_dihedral_angle_3_deg14.222
r_dihedral_angle_1_deg6.163
r_scangle_it3.131
r_scbond_it2.168
r_mcangle_it1.191
r_angle_refined_deg1.187
r_mcbond_it0.779
r_nbtor_refined0.31
r_nbd_refined0.21
r_symmetry_vdw_refined0.165
r_xyhbond_nbd_refined0.145
r_symmetry_hbond_refined0.126
r_chiral_restr0.089
r_bond_refined_d0.009
r_gen_planes_refined0.005
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_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 Atoms1021
Nucleic Acid Atoms
Solvent Atoms246
Heterogen Atoms

Software

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