X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2BIWPDB ENTRY 2BIW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6281PEG 3350, BTP, NH4Cl, C8E6 , VAPOR DIFFUSION, HANGING DROP, temperature 281K
Crystal Properties
Matthews coefficientSolvent content
3.4664.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.561α = 90
b = 125.122β = 90
c = 203.012γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2013-09-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29A1.73080NSLSX29A

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
12.85099.67532975053-3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 2BIW2.848.587532971479360999.680.212190.211030.23554RANDOM51.077
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]
0.5-0.980.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.798
r_dihedral_angle_3_deg14.446
r_dihedral_angle_4_deg14.322
r_dihedral_angle_1_deg6.392
r_long_range_B_refined3.667
r_long_range_B_other3.667
r_scangle_other2.234
r_mcangle_it2.109
r_mcangle_other2.109
r_angle_refined_deg1.413
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.798
r_dihedral_angle_3_deg14.446
r_dihedral_angle_4_deg14.322
r_dihedral_angle_1_deg6.392
r_long_range_B_refined3.667
r_long_range_B_other3.667
r_scangle_other2.234
r_mcangle_it2.109
r_mcangle_other2.109
r_angle_refined_deg1.413
r_scbond_it1.323
r_scbond_other1.323
r_mcbond_it1.239
r_mcbond_other1.239
r_angle_other_deg0.988
r_chiral_restr0.075
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d0.006
r_gen_planes_other0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15072
Nucleic Acid Atoms
Solvent Atoms87
Heterogen Atoms7

Software

Software
Software NamePurpose
XDSdata scaling
PHASERphasing
REFMACrefinement
XDSdata reduction