X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CHO 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP82984% PEG 8K, 125mM Imidazole, 3% TMAO, 15% ethylene glycol
Crystal Properties
Matthews coefficientSolvent content
3.0960.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 195.034α = 90
b = 51.655β = 113.41
c = 111.871γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2016-02-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I020.9795DiamondI02

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.857.141000.0520.99712.14.195258
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)
11.81.830.375

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT2CHO1.857.1490450480899.920.163290.161380.19961RANDOM30.13
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]
1.28-2.22-0.791.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.434
r_dihedral_angle_4_deg16.961
r_dihedral_angle_3_deg13.193
r_long_range_B_refined6.672
r_long_range_B_other6.41
r_dihedral_angle_1_deg6.182
r_scangle_other4.438
r_mcangle_other3.438
r_mcangle_it3.436
r_scbond_it2.837
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.434
r_dihedral_angle_4_deg16.961
r_dihedral_angle_3_deg13.193
r_long_range_B_refined6.672
r_long_range_B_other6.41
r_dihedral_angle_1_deg6.182
r_scangle_other4.438
r_mcangle_other3.438
r_mcangle_it3.436
r_scbond_it2.837
r_scbond_other2.837
r_mcbond_it2.308
r_mcbond_other2.305
r_angle_refined_deg1.561
r_angle_other_deg0.946
r_chiral_restr0.097
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5585
Nucleic Acid Atoms
Solvent Atoms704
Heterogen Atoms39

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
MOLREPphasing