2V74

Crystal structure of coactivator-associated arginine methyltransferase 1 (CARM1), in complex with S-adenosyl-homocysteine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
171.6M DI-AMMONIUM HYDROGENPHOSPHATE, 100MM HEPES PH 7.5.
Crystal Properties
Matthews coefficientSolvent content
2.4549.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.879α = 90
b = 98.691β = 90
c = 207.224γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2006-09-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.73099.20.0916.86.6405423
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)
12.72.8599.20.3835.5

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1ORI2.730405422147990.2260.2230.273RANDOM47.93
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]
0.40.21-0.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.729
r_dihedral_angle_4_deg18.545
r_dihedral_angle_3_deg17.689
r_dihedral_angle_1_deg6.336
r_scangle_it1.507
r_angle_refined_deg1.247
r_scbond_it0.933
r_mcangle_it0.749
r_mcbond_it0.419
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.729
r_dihedral_angle_4_deg18.545
r_dihedral_angle_3_deg17.689
r_dihedral_angle_1_deg6.336
r_scangle_it1.507
r_angle_refined_deg1.247
r_scbond_it0.933
r_mcangle_it0.749
r_mcbond_it0.419
r_nbtor_refined0.315
r_symmetry_vdw_refined0.234
r_nbd_refined0.22
r_symmetry_hbond_refined0.153
r_xyhbond_nbd_refined0.152
r_chiral_restr0.082
r_bond_refined_d0.009
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms10467
Nucleic Acid Atoms
Solvent Atoms261
Heterogen Atoms104

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing