5ACL

Mcg immunoglobulin variable domain with sulfasalazine


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4UNUPDB ENTRY 4UNU

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.2 M TRI-POTASSIUM CITRATE, 2.2 M (NH4)2SO4, 0.5 M SULFASALAZINE, pH 8.5
Crystal Properties
Matthews coefficientSolvent content
1.937

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.86α = 90
b = 74.61β = 90
c = 39.28γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100RIGAKU HCTMIRRORS2015-03-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

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
11.5100980.05196.8155673
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)
11.51.53830.5346

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 REPLACEMENTTHROUGHOUTPDB ENTRY 4UNU1.4929.321475677997.910.15970.158230.18742RANDOM20.367
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]
2.84-1.26-1.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.868
r_dihedral_angle_4_deg31.186
r_dihedral_angle_3_deg12.809
r_dihedral_angle_1_deg6.951
r_scbond_it3.31
r_mcangle_it2.818
r_angle_refined_deg2.037
r_mcbond_it1.898
r_mcbond_other1.886
r_angle_other_deg1.099
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.868
r_dihedral_angle_4_deg31.186
r_dihedral_angle_3_deg12.809
r_dihedral_angle_1_deg6.951
r_scbond_it3.31
r_mcangle_it2.818
r_angle_refined_deg2.037
r_mcbond_it1.898
r_mcbond_other1.886
r_angle_other_deg1.099
r_chiral_restr0.129
r_bond_refined_d0.023
r_gen_planes_refined0.012
r_bond_other_d0.003
r_gen_planes_other0.003
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms801
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing