5OCK

Crystal structure of ACPA E4 in complex with CEP1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP29320% PEG3350, 0.2M ammonium citrate
Crystal Properties
Matthews coefficientSolvent content
2.0740.51

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.296α = 90
b = 101.048β = 101.03
c = 52.109γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2016-02-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.9686DiamondI24

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.645.6398.40.1120.0890.9616.73.75168312.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6398.40.6610.5380.4981.83.7

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 REPLACEMENTTHROUGHOUT4m1q, 3lmj1.645.6349002262398.250.184560.18270.21809RANDOM16.425
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]
0.310.39-0.630.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.313
r_dihedral_angle_4_deg22.263
r_dihedral_angle_1_deg13.847
r_dihedral_angle_3_deg10.52
r_long_range_B_refined4.632
r_long_range_B_other4.365
r_scangle_other2.219
r_angle_other_deg2
r_mcangle_it1.89
r_mcangle_other1.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.313
r_dihedral_angle_4_deg22.263
r_dihedral_angle_1_deg13.847
r_dihedral_angle_3_deg10.52
r_long_range_B_refined4.632
r_long_range_B_other4.365
r_scangle_other2.219
r_angle_other_deg2
r_mcangle_it1.89
r_mcangle_other1.89
r_angle_refined_deg1.473
r_scbond_it1.376
r_scbond_other1.376
r_mcbond_it1.104
r_mcbond_other1.101
r_chiral_restr0.089
r_bond_refined_d0.01
r_gen_planes_refined0.006
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 Atoms3427
Nucleic Acid Atoms
Solvent Atoms456
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
Aimlessdata scaling
PHASERphasing