X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.62982M Sodium Formate, 0.1M Sodium Acetate pH 4.6, 20% Glycerol , VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.7254.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.241α = 90
b = 69.241β = 90
c = 101.106γ = 120
Symmetry
Space GroupP 32 1 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmMirrors2006-02-23MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM160.9079ESRFBM16

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
11.63097.10.09711.25.73597835978
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)
11.61.66970.5893.25.63574

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 DIFFRACTIONSADTHROUGHOUT1.619.993578335783178697.150.1530.1530.1520.18RANDOM10.823
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]
0.080.040.08-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.346
r_dihedral_angle_4_deg18.659
r_dihedral_angle_3_deg13.074
r_dihedral_angle_1_deg5.396
r_scangle_it4.535
r_scbond_it3.27
r_mcangle_it1.782
r_angle_other_deg1.711
r_angle_refined_deg1.69
r_mcbond_it1.519
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.346
r_dihedral_angle_4_deg18.659
r_dihedral_angle_3_deg13.074
r_dihedral_angle_1_deg5.396
r_scangle_it4.535
r_scbond_it3.27
r_mcangle_it1.782
r_angle_other_deg1.711
r_angle_refined_deg1.69
r_mcbond_it1.519
r_mcbond_other0.311
r_nbd_refined0.227
r_nbd_other0.214
r_symmetry_vdw_other0.2
r_symmetry_vdw_refined0.197
r_nbtor_refined0.179
r_xyhbond_nbd_refined0.161
r_chiral_restr0.136
r_symmetry_hbond_refined0.129
r_nbtor_other0.089
r_bond_refined_d0.018
r_gen_planes_refined0.008
r_bond_other_d0.007
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1748
Nucleic Acid Atoms
Solvent Atoms220
Heterogen Atoms50

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SHELXphasing
REFMACrefinement
PDB_EXTRACTdata extraction
DNAdata collection
SHELXDphasing