X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2OSWPDB ENTRY 2OSW

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.529420% (w/v) PEG 3350; 0.175 M NaCl; 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.2344.83

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.545α = 90
b = 92.919β = 98.32
c = 94.489γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152006-09-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.20.9795ALS8.2.2

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
11.5531000.0890.0894.77.314607016.068
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)
11.51.581000.4560.4561.67.321265

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 2OSW1.553146040732799.980.1780.1770.198RANDOM12.219
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]
0.85-0.040.17-1.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.378
r_dihedral_angle_3_deg11.73
r_dihedral_angle_4_deg9.831
r_dihedral_angle_1_deg5.706
r_scangle_it1.623
r_angle_refined_deg1.068
r_scbond_it1.031
r_angle_other_deg0.843
r_mcangle_it0.738
r_mcbond_it0.402
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.378
r_dihedral_angle_3_deg11.73
r_dihedral_angle_4_deg9.831
r_dihedral_angle_1_deg5.706
r_scangle_it1.623
r_angle_refined_deg1.068
r_scbond_it1.031
r_angle_other_deg0.843
r_mcangle_it0.738
r_mcbond_it0.402
r_symmetry_vdw_other0.271
r_nbd_refined0.195
r_nbd_other0.19
r_nbtor_refined0.177
r_symmetry_vdw_refined0.123
r_mcbond_other0.122
r_symmetry_hbond_refined0.113
r_metal_ion_refined0.101
r_xyhbond_nbd_refined0.091
r_nbtor_other0.083
r_chiral_restr0.062
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6792
Nucleic Acid Atoms
Solvent Atoms961
Heterogen Atoms52

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
CCP4data scaling