X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2AZ8Dimer generated from PDB entry 2AZ8

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5.82770.5 M KSCN, 0.1 M MES-HCL, pH 5.8, 10% DMSO, VAPOR DIFFUSION, temperature 277.0K
Crystal Properties
Matthews coefficientSolvent content
2.7455.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.518α = 90
b = 85.91β = 90
c = 46.44γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMonochromator:Side scattering bent cube-root I-beam single crystal; asymmetric cut 4.965 degs; Mirrors: Rh coated flat mirror2008-07-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.97945SSRLBL11-1

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
11.831.5395.20.0640.0645.53.3226862159723.1
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)
11.81.8575.40.1830.1833.82.13398

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 REPLACEMENTTHROUGHOUTDimer generated from PDB entry 2AZ81.831.5321566110695.20.2080.2060.246RANDOM27.867
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]
2.82-1.75-1.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.324
r_dihedral_angle_4_deg13.615
r_dihedral_angle_3_deg11.346
r_dihedral_angle_1_deg5.336
r_scangle_it3.36
r_scbond_it1.932
r_mcangle_it1.262
r_angle_refined_deg1.064
r_mcbond_it0.669
r_chiral_restr0.082
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.324
r_dihedral_angle_4_deg13.615
r_dihedral_angle_3_deg11.346
r_dihedral_angle_1_deg5.336
r_scangle_it3.36
r_scbond_it1.932
r_mcangle_it1.262
r_angle_refined_deg1.064
r_mcbond_it0.669
r_chiral_restr0.082
r_bond_refined_d0.009
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1518
Nucleic Acid Atoms
Solvent Atoms211
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
Blu-Icedata collection
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing