X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4MX6pdb entry 4MX6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1sitting drop vapor diffusion7.5298Protein (10 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM DL-Malate); Reservoir (0.2 M Ammonium Sulfate, 22%(w/v) PEG 4000, 0.1 M Sodium Acetate); Cryoprotection (20% ethylene glycol, 80% 2.0 M reservoir), sitting drop vapor diffusion, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1141.63

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.959α = 99.01
b = 73.91β = 91.59
c = 122.14γ = 95.09
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX225HEMIRRORS2013-08-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.9793APS31-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
11.85120.52596.70.0750.0755.44.120417120417122.62
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)
11.851.8795.30.730.734.23.938804

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTpdb entry 4MX61.8533.5632028712028711020696.080.19690.19470.2391RANDOM31.6144
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]
RMS Deviations
KeyRefinement Restraint Deviation
f_dihedral_angle_d13.795
f_angle_d1.041
f_chiral_restr0.043
f_bond_d0.007
f_plane_restr0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms17411
Nucleic Acid Atoms
Solvent Atoms1654
Heterogen Atoms93

Software

Software
Software NamePurpose
SCALAdata scaling
PHENIXrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
AMoREphasing