X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2E88PDB ENTRY 2E88

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP3.22930.1M citric acid, 16% PEG 300, 0.1M di-sodium hydrogen phosphate, pH 3.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.3763.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 236.45α = 90
b = 105.4β = 101.04
c = 73.59γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2008-10-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91841BESSY14.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.23598.510.543.868995188612
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.22.2695

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 2E882.233.698860944301000.2010.1990.238RANDOM25.411
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]
0.020.02-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.549
r_dihedral_angle_4_deg18.501
r_dihedral_angle_3_deg13.897
r_dihedral_angle_1_deg5.658
r_scangle_it4.871
r_scbond_it3.023
r_mcangle_it1.964
r_angle_refined_deg1.384
r_mcbond_it1.047
r_angle_other_deg0.853
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.549
r_dihedral_angle_4_deg18.501
r_dihedral_angle_3_deg13.897
r_dihedral_angle_1_deg5.658
r_scangle_it4.871
r_scbond_it3.023
r_mcangle_it1.964
r_angle_refined_deg1.384
r_mcbond_it1.047
r_angle_other_deg0.853
r_mcbond_other0.244
r_chiral_restr0.08
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8868
Nucleic Acid Atoms
Solvent Atoms333
Heterogen Atoms110

Software

Software
Software NamePurpose
XSCALEdata scaling
MOLREPphasing
REFMACrefinement
PDB_EXTRACTdata extraction
MxCuBEdata collection
XDSdata reduction