X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2A5Xpdb entry 2A5X

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.629830% MPD, 0.1M sodium acetate, 0.02 M calcium chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4549.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.057α = 90
b = 71.813β = 104.7
c = 54.787γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-10-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.00ALS8.2.2

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
12.79099.50.0939.43.52352423524-371.8
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)
12.72.897.10.47132291

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTpdb entry 2A5X2.752.262242822428114799.750.2310.2310.2280.277RANDOM49.45
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]
-7.56-1.076.180.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.186
r_dihedral_angle_4_deg14.117
r_dihedral_angle_3_deg12.623
r_dihedral_angle_1_deg3.75
r_scangle_it3.5
r_mcangle_it3.065
r_scbond_it2.511
r_mcbond_it2.168
r_angle_refined_deg1.455
r_angle_other_deg0.876
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.186
r_dihedral_angle_4_deg14.117
r_dihedral_angle_3_deg12.623
r_dihedral_angle_1_deg3.75
r_scangle_it3.5
r_mcangle_it3.065
r_scbond_it2.511
r_mcbond_it2.168
r_angle_refined_deg1.455
r_angle_other_deg0.876
r_mcbond_other0.437
r_symmetry_vdw_refined0.216
r_symmetry_hbond_refined0.215
r_symmetry_vdw_other0.213
r_nbd_refined0.2
r_nbd_other0.185
r_metal_ion_refined0.183
r_nbtor_refined0.175
r_xyhbond_nbd_refined0.164
r_nbtor_other0.081
r_chiral_restr0.068
r_bond_refined_d0.009
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5401
Nucleic Acid Atoms
Solvent Atoms23
Heterogen Atoms124

Software

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