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
2.2545.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.786α = 90
b = 93.282β = 98.3
c = 94.471γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2006-03-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
11.84118.391.90.0480.04814.147262221.22
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)
1.8411.9575.40.3460.3462.23.98650

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 2OSW1.8618.372620370193.430.1820.180.212RANDOM16.128
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]
1.09-0.160.46-1.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.677
r_dihedral_angle_3_deg12.039
r_dihedral_angle_4_deg9.876
r_dihedral_angle_1_deg5.98
r_scangle_it1.92
r_scbond_it1.219
r_angle_refined_deg1.196
r_angle_other_deg0.894
r_mcangle_it0.88
r_mcbond_it0.492
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.677
r_dihedral_angle_3_deg12.039
r_dihedral_angle_4_deg9.876
r_dihedral_angle_1_deg5.98
r_scangle_it1.92
r_scbond_it1.219
r_angle_refined_deg1.196
r_angle_other_deg0.894
r_mcangle_it0.88
r_mcbond_it0.492
r_nbd_other0.192
r_nbd_refined0.191
r_nbtor_refined0.176
r_symmetry_vdw_other0.149
r_mcbond_other0.147
r_xyhbond_nbd_refined0.13
r_symmetry_hbond_refined0.125
r_symmetry_vdw_refined0.109
r_metal_ion_refined0.092
r_nbtor_other0.083
r_chiral_restr0.064
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6773
Nucleic Acid Atoms
Solvent Atoms675
Heterogen Atoms46

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345data collection
MOSFLMdata reduction
CCP4data scaling