X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52911.2M ammonium sulfate, 2% PEG 400, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.3848.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.239α = 90
b = 84.32β = 90
c = 155.385γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHtoroidal mirror2004-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.07175ESRFID23-1

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
12.557.1780.50.0830.08313.75148801488011
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)
2.52.64500.2870.2874.84.3

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.530148251403579079.760.221620.218890.27377RANDOM61.423
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]
-4.711.16-6.45
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.705
r_dihedral_angle_4_deg28.418
r_dihedral_angle_3_deg18.121
r_dihedral_angle_1_deg7.928
r_scangle_it3.113
r_scbond_it1.98
r_angle_refined_deg1.826
r_mcangle_it1.301
r_mcbond_it1.109
r_angle_other_deg0.955
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.705
r_dihedral_angle_4_deg28.418
r_dihedral_angle_3_deg18.121
r_dihedral_angle_1_deg7.928
r_scangle_it3.113
r_scbond_it1.98
r_angle_refined_deg1.826
r_mcangle_it1.301
r_mcbond_it1.109
r_angle_other_deg0.955
r_symmetry_vdw_other0.219
r_nbd_refined0.195
r_mcbond_other0.193
r_nbd_other0.19
r_nbtor_refined0.177
r_symmetry_vdw_refined0.145
r_xyhbond_nbd_refined0.136
r_chiral_restr0.113
r_nbtor_other0.091
r_bond_refined_d0.022
r_symmetry_hbond_refined0.016
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2964
Nucleic Acid Atoms
Solvent Atoms8
Heterogen Atoms

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
CCP4data scaling
AMoREphasing