X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3OKS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6290Internal tracking number 216475B10. PACT screen condition B10: 0.2 M MgCl2, 0.1 M MES pH 6.0, 20% PEG6000, MssmA.01026.b.A1 PW28765 at 25.2 mg/ml, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.3347.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.22α = 90
b = 98.41β = 111.49
c = 109.61γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152010-10-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.30.9765ALS5.0.3

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
12.0519.7693.80.08210.243.27106925100299-325.787
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)
12.052.182.50.3493.32.77879

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3OKS2.0519.76106925100170502593.90.1950.1950.1930.237RANDOM18.659
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]
0.130.37-0.510.65
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.959
r_dihedral_angle_4_deg18.045
r_dihedral_angle_3_deg13.753
r_dihedral_angle_1_deg6.257
r_scangle_it3.504
r_scbond_it2.151
r_angle_refined_deg1.476
r_mcangle_it1.16
r_angle_other_deg0.952
r_mcbond_it0.647
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.959
r_dihedral_angle_4_deg18.045
r_dihedral_angle_3_deg13.753
r_dihedral_angle_1_deg6.257
r_scangle_it3.504
r_scbond_it2.151
r_angle_refined_deg1.476
r_mcangle_it1.16
r_angle_other_deg0.952
r_mcbond_it0.647
r_mcbond_other0.179
r_chiral_restr0.083
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms12772
Nucleic Acid Atoms
Solvent Atoms733
Heterogen Atoms28

Software

Software
Software NamePurpose
XSCALEdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
XDSdata reduction