2V7E

Crystal structure of coactivator-associated arginine methyltransferase 1 (CARM1), unliganded


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.6M DI-AMMONIUM HYDROGENPHOSPHATE, 100MM HEPES PH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.4148.99

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.146α = 90
b = 98.018β = 90
c = 206.915γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCD2005-12-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29ESRFID29

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
12.73099.80.078.55.8199412
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)
12.72.8599.40.215.15.5

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 1ORI2.730.6919925108299.30.230.2280.276RANDOM40.81
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]
2.40.09-2.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.848
r_dihedral_angle_3_deg17.011
r_dihedral_angle_4_deg15.334
r_dihedral_angle_1_deg6.216
r_angle_refined_deg1.14
r_scangle_it0.909
r_scbond_it0.586
r_mcangle_it0.397
r_nbtor_refined0.308
r_symmetry_vdw_refined0.226
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.848
r_dihedral_angle_3_deg17.011
r_dihedral_angle_4_deg15.334
r_dihedral_angle_1_deg6.216
r_angle_refined_deg1.14
r_scangle_it0.909
r_scbond_it0.586
r_mcangle_it0.397
r_nbtor_refined0.308
r_symmetry_vdw_refined0.226
r_mcbond_it0.224
r_nbd_refined0.205
r_symmetry_hbond_refined0.186
r_xyhbond_nbd_refined0.129
r_chiral_restr0.081
r_bond_refined_d0.007
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 Atoms5039
Nucleic Acid Atoms
Solvent Atoms104
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing