X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1SMLPDB ENTRY 1SML

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5280AS, pH 7.50, VAPOR DIFFUSION, HANGING DROP, temperature 280K
Crystal Properties
Matthews coefficientSolvent content
2.551

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.05α = 90
b = 105.05β = 90
c = 196.7γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2005-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE1.5418

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
11.819.597.80.0750.0757.610.15834822
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)
11.81.997.80.4640.4641.78.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1SML1.819.46255391294897.420.151260.149410.18649RANDOM14.419
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]
-0.01-0.010.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.266
r_scangle_it3.055
r_scbond_it1.92
r_angle_other_deg1.471
r_angle_refined_deg1.43
r_mcangle_it1.252
r_mcbond_it0.707
r_nbd_refined0.346
r_symmetry_vdw_other0.293
r_nbd_other0.262
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.266
r_scangle_it3.055
r_scbond_it1.92
r_angle_other_deg1.471
r_angle_refined_deg1.43
r_mcangle_it1.252
r_mcbond_it0.707
r_nbd_refined0.346
r_symmetry_vdw_other0.293
r_nbd_other0.262
r_symmetry_hbond_refined0.187
r_symmetry_vdw_refined0.184
r_xyhbond_nbd_refined0.178
r_nbtor_other0.109
r_chiral_restr0.084
r_metal_ion_refined0.036
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4002
Nucleic Acid Atoms
Solvent Atoms595
Heterogen Atoms105

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
CCP4model building
REFMACrefinement
CCP4data scaling
CCP4phasing