X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP827713%-16% PEG 6000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
Crystal Properties
Matthews coefficientSolvent content
2.0941.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.127α = 90
b = 46.127β = 90
c = 201.325γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152006-04-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-2ESRFID23-2

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
11.6941.9299.90.0526.22523216.4
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)
11.691.7599.90.1069.76.22470

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMIRASTHROUGHOUT1.6941.922538125232191699.410.2090.2090.2050.255RANDOM18.639
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]
0.440.44-0.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.39
r_dihedral_angle_4_deg16.041
r_dihedral_angle_3_deg13.64
r_dihedral_angle_1_deg5.734
r_scangle_it3.598
r_scbond_it2.358
r_mcangle_it1.623
r_angle_refined_deg1.242
r_mcbond_it1.013
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.39
r_dihedral_angle_4_deg16.041
r_dihedral_angle_3_deg13.64
r_dihedral_angle_1_deg5.734
r_scangle_it3.598
r_scbond_it2.358
r_mcangle_it1.623
r_angle_refined_deg1.242
r_mcbond_it1.013
r_nbtor_refined0.302
r_nbd_refined0.206
r_symmetry_vdw_refined0.202
r_symmetry_hbond_refined0.168
r_xyhbond_nbd_refined0.131
r_chiral_restr0.093
r_bond_refined_d0.011
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1634
Nucleic Acid Atoms
Solvent Atoms235
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
SOLVEphasing