X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MEP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52930.1 M HEPES, pH 7.5, 16% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2846.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.91α = 90
b = 97.53β = 112.3
c = 52.68γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6Mmirrors2008-08-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.1750760.05714.14.6121722121722
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)
1.171.3514.50.8360.72.1

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONisomorphous to another structure1MEP1.348.74104826104826548494.690.1340.1340.1320.178RANDOM13.964
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]
-1.21-1.48-0.420.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.265
r_sphericity_free15.822
r_dihedral_angle_4_deg14.003
r_dihedral_angle_3_deg11.443
r_sphericity_bonded10.109
r_dihedral_angle_1_deg6.836
r_scangle_it6.1
r_mcbond_other5.266
r_mcangle_it5.23
r_scbond_it5.184
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.265
r_sphericity_free15.822
r_dihedral_angle_4_deg14.003
r_dihedral_angle_3_deg11.443
r_sphericity_bonded10.109
r_dihedral_angle_1_deg6.836
r_scangle_it6.1
r_mcbond_other5.266
r_mcangle_it5.23
r_scbond_it5.184
r_mcbond_it4.186
r_rigid_bond_restr3.247
r_angle_refined_deg1.569
r_angle_other_deg1.046
r_chiral_restr0.115
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3569
Nucleic Acid Atoms
Solvent Atoms530
Heterogen Atoms130

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
XDSdata reduction
XDSdata scaling
CCP4phasing