X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CB2PDB ENTRY 1CB2

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 200MM MAGNESIUM ACETATE IN 100MM TRIETHANOLAMINE BUFFER AT PH 7.0. PRECIPITANT WAS 22%. POLYETHYLENE GLYCOL 8000.
Crystal Properties
Matthews coefficientSolvent content
2.0142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.51α = 90
b = 68.1β = 110.93
c = 53.71γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHTORROIDAL MIRROR1997-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
11.922099.70.0630.063203.89058313.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.921.9999.10.1870.1877.33.83

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1CB21.921524262124299.70.1420.21RANDOM14.3
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_transverse_tor38.8
p_staggered_tor13.8
p_scangle_it3.598
p_planar_tor3.5
p_scbond_it2.653
p_mcangle_it2.168
p_mcbond_it1.616
p_multtor_nbd0.239
p_singtor_nbd0.175
p_chiral_restr0.099
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor38.8
p_staggered_tor13.8
p_scangle_it3.598
p_planar_tor3.5
p_scbond_it2.653
p_mcangle_it2.168
p_mcbond_it1.616
p_multtor_nbd0.239
p_singtor_nbd0.175
p_chiral_restr0.099
p_planar_d0.025
p_angle_d0.023
p_plane_restr0.0191
p_bond_d0.008
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2807
Nucleic Acid Atoms
Solvent Atoms531
Heterogen Atoms43

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement