X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6METHOD: VAPOUR DIFFUSION / HANGING DROP PROTEIN: 10 MG/ML IN 10 MM HEPES PH 7.0 RESEVOIR: 10% PEG 4000, 100 MM MES/TRIS PH 6.0, 100 MM AMMONIUM SULFATE, 10 MM CACL2
Crystal Properties
Matthews coefficientSolvent content
2.1943.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.589α = 90
b = 67.907β = 103.48
c = 154.251γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2002-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
11.525.189.50.05122.13.1122892
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)
11.51.5390.70.1443.43

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.5158.11116640619289.40.1470.1450.184RANDOM13.74
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]
0.320.390.05-0.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.805
r_scangle_it2.929
r_scbond_it1.833
r_angle_refined_deg1.424
r_mcangle_it1.158
r_angle_other_deg0.936
r_mcbond_it0.647
r_symmetry_vdw_other0.258
r_nbd_refined0.249
r_nbd_other0.246
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.805
r_scangle_it2.929
r_scbond_it1.833
r_angle_refined_deg1.424
r_mcangle_it1.158
r_angle_other_deg0.936
r_mcbond_it0.647
r_symmetry_vdw_other0.258
r_nbd_refined0.249
r_nbd_other0.246
r_symmetry_vdw_refined0.218
r_metal_ion_refined0.202
r_symmetry_hbond_refined0.179
r_xyhbond_nbd_refined0.175
r_nbtor_other0.17
r_chiral_restr0.098
r_bond_refined_d0.025
r_bond_other_d0.008
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7010
Nucleic Acid Atoms
Solvent Atoms1540
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing