2XR4 | pdb_00002xr4

C-terminal domain of BC2L-C Lectin from Burkholderia cenocepacia


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BV4PDB ENTRY 2BV4

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5100 MM SODIUM CITRATE PH 5.5, 2.5 M AMMONIUM SULPHATE.
Crystal Properties
Matthews coefficientSolvent content
2.857

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.814α = 90
b = 100.814β = 90
c = 47.313γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210MIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
10.934097.50.0511.36.421834227.2
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)
11.92860.022.82.4

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2BV41.987.3720177109497.420.157810.155620.160.199380.21RANDOM14.501
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]
-0.39-0.2-0.390.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.183
r_dihedral_angle_4_deg14.847
r_dihedral_angle_3_deg12.434
r_dihedral_angle_1_deg6.882
r_scangle_it4.133
r_scbond_it2.517
r_mcangle_it1.792
r_angle_refined_deg1.475
r_mcbond_it0.986
r_angle_other_deg0.847
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1754
Nucleic Acid Atoms
Solvent Atoms286
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing