X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2A65PDB entry 2A65

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72930.1M HEPES, 0.2M NaCl, 17-22% PEG-MME 550, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.6653.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.333α = 90
b = 86.636β = 95.57
c = 81.166γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152006-05-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.7712ALS8.2.2

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
12.347.5187.70.0822.26.32364055.9
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)
2.32.3853.40.3211.62.51444

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 2A652.343.9622446117887.370.198620.197240.22419RANDOM47.166
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]
2.34-1.43-0.87-1.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.577
r_dihedral_angle_3_deg13.178
r_dihedral_angle_4_deg11.674
r_dihedral_angle_1_deg4.417
r_scangle_it1.341
r_angle_refined_deg0.97
r_mcangle_it0.813
r_scbond_it0.795
r_mcbond_it0.438
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.577
r_dihedral_angle_3_deg13.178
r_dihedral_angle_4_deg11.674
r_dihedral_angle_1_deg4.417
r_scangle_it1.341
r_angle_refined_deg0.97
r_mcangle_it0.813
r_scbond_it0.795
r_mcbond_it0.438
r_nbtor_refined0.307
r_metal_ion_refined0.197
r_nbd_refined0.188
r_symmetry_vdw_refined0.132
r_xyhbond_nbd_refined0.115
r_symmetry_hbond_refined0.095
r_chiral_restr0.068
r_bond_refined_d0.007
r_gen_planes_refined0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4044
Nucleic Acid Atoms
Solvent Atoms53
Heterogen Atoms111

Software

Software
Software NamePurpose
REFMACrefinement
CNSrefinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
CNSphasing