X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5295Protein solution: 0.3M NaCl, 10mM HEPES (pH 7.5). Screen solution: 50mM Potassium Dhydrogen phosphate, 20% PEG 8000; Cryo solution: 5% Glycerol, 5% Sucrose, 5% Ethelene Glycol in screen solution, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.4349.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.492α = 90
b = 75.859β = 90
c = 164.771γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDmirrors2009-07-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-D0.97921APS21-ID-D

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
11.853099.40.07528.69.66208162081-323.8
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)
11.851.88930.58537.22873

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 DIFFRACTIONSADTHROUGHOUT1.8529.415796657966309699.580.151450.151450.149580.18598RANDOM12.646
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]
0.47-0.810.34
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.46
r_dihedral_angle_4_deg10.699
r_dihedral_angle_3_deg8.865
r_scangle_it4.52
r_scbond_it2.787
r_dihedral_angle_1_deg2.367
r_mcangle_it1.612
r_angle_refined_deg1.29
r_mcbond_it0.922
r_angle_other_deg0.86
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.46
r_dihedral_angle_4_deg10.699
r_dihedral_angle_3_deg8.865
r_scangle_it4.52
r_scbond_it2.787
r_dihedral_angle_1_deg2.367
r_mcangle_it1.612
r_angle_refined_deg1.29
r_mcbond_it0.922
r_angle_other_deg0.86
r_mcbond_other0.291
r_chiral_restr0.087
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5013
Nucleic Acid Atoms
Solvent Atoms847
Heterogen Atoms10

Software

Software
Software NamePurpose
Blu-Icedata collection
CRANKphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling