1QLR

CRYSTAL STRUCTURE OF THE FAB FRAGMENT OF A HUMAN MONOCLONAL IgM COLD AGGLUTININ


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.514%(W/W) PEG 8000, 0.1 M SODIUM HEPES PH 7.5
Crystal Properties
Matthews coefficientSolvent content
3.3864

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 115.66α = 90
b = 115.66β = 90
c = 174.95γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray291IMAGE PLATEMARRESEARCHBENT MIRROR1998-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLNLS BEAMLINE D03B-MX1LNLSD03B-MX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.8313.196.80.0690.0692.8313292
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.832.8995.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1DFB2.8313.1231329157896.80.2160.265RANDOM43.6
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor21.1
p_planar_tor4.7
p_scangle_it3.11
p_mcangle_it3.06
p_scbond_it1.89
p_mcbond_it1.75
p_planar_d0.05
p_angle_d0.047
p_bond_d0.014
p_angle_deg
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor21.1
p_planar_tor4.7
p_scangle_it3.11
p_mcangle_it3.06
p_scbond_it1.89
p_mcbond_it1.75
p_planar_d0.05
p_angle_d0.047
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6492
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms48

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing