X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.529852% MPD, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.141.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.018α = 90
b = 84.432β = 98.81
c = 45.994γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2001-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.97SSRLBL9-1

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
11.0347.4697.40.03727.227206004206004
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)
11.031.0599.80.22210544

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 DIFFRACTIONIsomorphous to previous structureTHROUGHOUT1.0347.462090091985371047295.460.11780.11780.11690.135RANDOM13.428
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]
-0.160.040.36-0.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.321
r_dihedral_angle_4_deg15.078
r_dihedral_angle_3_deg12.003
r_sphericity_free10.035
r_dihedral_angle_1_deg7.654
r_sphericity_bonded5.662
r_scangle_it5.002
r_scbond_it3.784
r_mcangle_it3.662
r_mcbond_other2.701
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.321
r_dihedral_angle_4_deg15.078
r_dihedral_angle_3_deg12.003
r_sphericity_free10.035
r_dihedral_angle_1_deg7.654
r_sphericity_bonded5.662
r_scangle_it5.002
r_scbond_it3.784
r_mcangle_it3.662
r_mcbond_other2.701
r_mcbond_it2.648
r_rigid_bond_restr1.967
r_angle_refined_deg1.818
r_angle_other_deg1.257
r_chiral_restr0.281
r_bond_refined_d0.016
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3625
Nucleic Acid Atoms
Solvent Atoms576
Heterogen Atoms80

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
Blu-Icedata collection
Fcphasing