X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829110 mM Imidazole (pH 8.0), 300 mM Zn Acetate, 3 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.2745.84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.517α = 90
b = 53.517β = 90
c = 36.178γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42006-06-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X26C1.1NSLSX26C

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
11.575099.20.06215.59.977057705
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)
11.571.6392.80.2869.3684

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 DIFFRACTIONPhase from wild type NTL9THROUGHOUT1.57207670767035599.930.1620.1620.1590.208RANDOM14.741
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]
0.020.02-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.887
r_dihedral_angle_3_deg12.828
r_sphericity_free8.58
r_scangle_it4.461
r_dihedral_angle_1_deg4.449
r_scbond_it3.639
r_angle_other_deg2.871
r_sphericity_bonded2.454
r_mcangle_it2.226
r_mcbond_it1.974
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg43.887
r_dihedral_angle_3_deg12.828
r_sphericity_free8.58
r_scangle_it4.461
r_dihedral_angle_1_deg4.449
r_scbond_it3.639
r_angle_other_deg2.871
r_sphericity_bonded2.454
r_mcangle_it2.226
r_mcbond_it1.974
r_rigid_bond_restr1.732
r_angle_refined_deg1.622
r_mcbond_other0.568
r_symmetry_hbond_refined0.392
r_xyhbond_nbd_refined0.387
r_nbd_refined0.269
r_metal_ion_refined0.191
r_nbtor_refined0.185
r_nbd_other0.173
r_symmetry_vdw_other0.142
r_symmetry_vdw_refined0.108
r_nbtor_other0.102
r_chiral_restr0.092
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms400
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms17

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-2000data reduction
REFMACphasing