X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.62930.2M NH4Acetate, 0.1M t-Na Citrate pH5.6, 30% PEG 4K, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.1943.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.913α = 90
b = 65.026β = 90
c = 160.689γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rMirrors2010-11-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9792APS19-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
125097.40.0830.08330.77.84294642946-331.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.0378.60.710.712.26.41723

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 DIFFRACTIONSADTHROUGHOUT2504068340683216897.440.190470.190470.188340.23115RANDOM48.537
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]
1.454.52-5.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.113
r_dihedral_angle_3_deg14.538
r_dihedral_angle_4_deg12.99
r_dihedral_angle_1_deg5.492
r_scangle_it3.534
r_scbond_it2.39
r_angle_refined_deg1.619
r_mcangle_it1.257
r_angle_other_deg0.967
r_mcbond_it0.733
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.113
r_dihedral_angle_3_deg14.538
r_dihedral_angle_4_deg12.99
r_dihedral_angle_1_deg5.492
r_scangle_it3.534
r_scbond_it2.39
r_angle_refined_deg1.619
r_mcangle_it1.257
r_angle_other_deg0.967
r_mcbond_it0.733
r_mcbond_other0.199
r_chiral_restr0.088
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4652
Nucleic Acid Atoms
Solvent Atoms223
Heterogen Atoms26

Software

Software
Software NamePurpose
HKL-3000data collection
HKL-3000phasing
SHELXEmodel building
MLPHAREphasing
DMmodel building
CCP4model building
REFMACrefinement
Cootmodel building
HKL-3000data reduction
HKL-3000data scaling
DMphasing
CCP4phasing