X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5291PEG 4000, magnesium chloride, sodium chloride, HEPES, TRIS, TCEP, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.140.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.176α = 90
b = 43.401β = 111.82
c = 84.452γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH2002-11-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL7-11.08SSRLBL7-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12301000.07811.83.8374223741125.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.11100

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2303740135515188699.980.2020.202010.199440.2493RANDOM29.916
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]
-1.58-1.072.19-1.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.14
r_scangle_it4.204
r_scbond_it2.659
r_mcangle_it1.932
r_angle_refined_deg1.705
r_mcbond_it1.088
r_angle_other_deg0.915
r_symmetry_vdw_other0.279
r_symmetry_hbond_refined0.244
r_nbd_other0.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.14
r_scangle_it4.204
r_scbond_it2.659
r_mcangle_it1.932
r_angle_refined_deg1.705
r_mcbond_it1.088
r_angle_other_deg0.915
r_symmetry_vdw_other0.279
r_symmetry_hbond_refined0.244
r_nbd_other0.24
r_nbd_refined0.21
r_xyhbond_nbd_refined0.152
r_symmetry_vdw_refined0.145
r_chiral_restr0.107
r_nbtor_other0.087
r_bond_refined_d0.02
r_gen_planes_other0.011
r_gen_planes_refined0.01
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4109
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
EPMRphasing