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, 0.4M NaCl, 24-26% PEG-MME 550, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.7254.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.12α = 90
b = 86.322β = 95.19
c = 81.579γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-01-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.0ALS8.2.2

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
12.162.392.30.07815.93.53363640.3
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)
2.12.1864.30.5271.72.62311

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 2A652.147.9531935169492.280.197720.195640.23744RANDOM40.192
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]
3.231.2-2.04-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.915
r_dihedral_angle_4_deg17.038
r_dihedral_angle_3_deg11.852
r_dihedral_angle_1_deg3.511
r_mcangle_it1.951
r_scangle_it1.693
r_mcbond_it1.212
r_scbond_it1.169
r_angle_refined_deg0.989
r_nbtor_refined0.33
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.915
r_dihedral_angle_4_deg17.038
r_dihedral_angle_3_deg11.852
r_dihedral_angle_1_deg3.511
r_mcangle_it1.951
r_scangle_it1.693
r_mcbond_it1.212
r_scbond_it1.169
r_angle_refined_deg0.989
r_nbtor_refined0.33
r_symmetry_hbond_refined0.275
r_nbd_refined0.214
r_symmetry_vdw_refined0.193
r_metal_ion_refined0.182
r_xyhbond_nbd_refined0.18
r_chiral_restr0.06
r_bond_refined_d0.006
r_gen_planes_refined0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4069
Nucleic Acid Atoms
Solvent Atoms88
Heterogen Atoms115

Software

Software
Software NamePurpose
ADSCdata collection
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling