X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZJHpdb entry 1ZJH

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION29120% PEG3350, 0.2M diammonium tartrate, 0.005M activator, 0.005M ATP, vapor diffusion, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.3447.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.149α = 90
b = 152.952β = 103.28
c = 93.159γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS2009-01-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.853096.90.06712.33.8182520
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.851.9294.30.9693.817673

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 1ZJH1.8525181606212596.7410.2130.2130.238Thin shells (sftools)25.794
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]
-0.63-0.653-0.0830.413
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_2_deg32.911
f_dihedral_angle_4_deg13.57
f_dihedral_angle_3_deg11.544
f_dihedral_angle_1_deg4.994
f_scangle_it1.732
f_mcangle_it1.583
f_scbond_it1.101
f_angle_refined_deg1.014
f_mcbond_it0.977
f_angle_other_deg0.804
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_2_deg32.911
f_dihedral_angle_4_deg13.57
f_dihedral_angle_3_deg11.544
f_dihedral_angle_1_deg4.994
f_scangle_it1.732
f_mcangle_it1.583
f_scbond_it1.101
f_angle_refined_deg1.014
f_mcbond_it0.977
f_angle_other_deg0.804
f_mcbond_other0.22
f_chiral_restr0.058
f_bond_refined_d0.011
f_gen_planes_refined0.003
f_bond_other_d0.001
f_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms15056
Nucleic Acid Atoms
Solvent Atoms680
Heterogen Atoms195

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing