X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72952% PEG 3350, 0.2 M TMAO, 75 mM NaCl, 50 mM Tris, 1 mM CaCl2, 1 mM HPRPam, 1 mM GHRPam, 1 mM sodium azide, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.9958.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.238α = 90
b = 94.866β = 94.81
c = 300.812γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315superbend2008-04-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.0ALS8.2.2

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
12.9500.1022.9116461

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT2.919.9511646158201000.255050.252210.30917RANDOM80.575
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]
-2.250.62.38-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.846
r_dihedral_angle_3_deg19.466
r_dihedral_angle_4_deg15.141
r_dihedral_angle_1_deg7.329
r_scangle_it5.246
r_mcangle_it5.184
r_mcbond_it3.904
r_scbond_it3.564
r_angle_other_deg1.948
r_angle_refined_deg1.316
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.846
r_dihedral_angle_3_deg19.466
r_dihedral_angle_4_deg15.141
r_dihedral_angle_1_deg7.329
r_scangle_it5.246
r_mcangle_it5.184
r_mcbond_it3.904
r_scbond_it3.564
r_angle_other_deg1.948
r_angle_refined_deg1.316
r_mcbond_other1.088
r_chiral_restr0.071
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_gen_planes_other0.001
r_bond_other_d
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 Atoms31283
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms550

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
PHASESphasing