X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1hanging drop4.52981.6 M ammonium sulfate, 0.1 M sodium acetate, 0.05 M K/Na phosphate, pH 4.5, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.8156.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.886α = 90
b = 81.414β = 90
c = 94.127γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42006-03-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X26C1.0NSLSX26C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
123017515

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.31121623286398.380.2330.2310.276RANDOM28.481
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]
0.14-0.260.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.385
r_scangle_it2.317
r_angle_refined_deg1.457
r_scbond_it1.387
r_mcangle_it0.903
r_angle_other_deg0.786
r_mcbond_it0.472
r_symmetry_hbond_refined0.368
r_symmetry_vdw_other0.252
r_nbd_other0.241
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.385
r_scangle_it2.317
r_angle_refined_deg1.457
r_scbond_it1.387
r_mcangle_it0.903
r_angle_other_deg0.786
r_mcbond_it0.472
r_symmetry_hbond_refined0.368
r_symmetry_vdw_other0.252
r_nbd_other0.241
r_nbd_refined0.225
r_xyhbond_nbd_refined0.146
r_symmetry_vdw_refined0.143
r_nbtor_other0.112
r_chiral_restr0.083
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2076
Nucleic Acid Atoms
Solvent Atoms108
Heterogen Atoms77

Software

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