X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829820% PEG 3350, 200mM ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.0339.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.9α = 90
b = 86.378β = 90
c = 87.99γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mm2005-11-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2R0.974ELETTRA5.2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.8361.661000.05516.6810.64968947173
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.831.878990.253.998.73441

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.8361.66496894717325161000.22540.223050.2686RANDOM17.809
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]
0.83-0.27-0.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.547
r_dihedral_angle_4_deg18.903
r_dihedral_angle_3_deg15.654
r_dihedral_angle_1_deg5.843
r_scangle_it3.894
r_scbond_it2.549
r_mcangle_it1.499
r_angle_refined_deg1.489
r_mcbond_it1.104
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.547
r_dihedral_angle_4_deg18.903
r_dihedral_angle_3_deg15.654
r_dihedral_angle_1_deg5.843
r_scangle_it3.894
r_scbond_it2.549
r_mcangle_it1.499
r_angle_refined_deg1.489
r_mcbond_it1.104
r_nbtor_refined0.306
r_symmetry_vdw_refined0.242
r_symmetry_hbond_refined0.237
r_nbd_refined0.226
r_xyhbond_nbd_refined0.21
r_chiral_restr0.11
r_metal_ion_refined0.106
r_bond_refined_d0.018
r_gen_planes_refined0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4169
Nucleic Acid Atoms
Solvent Atoms527
Heterogen Atoms2

Software

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