7NQ2

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N4-cyclopropyl-N2-methyl-6-(1-phenylethyl)pyridine-2,4-dicarboxamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION29330% PEG 300, 0.1M MES buffer pH6.5
Crystal Properties
Matthews coefficientSolvent content
2.2545.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.889α = 90
b = 52.382β = 90
c = 32.114γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN A2002010-01-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ SUPERBRIGHT1.54178

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
11.7332.1198.50.0610.99713.22.812927
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.731.8398.30.40.7922.62.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUE1.73529.6381289565998.1950.1630.16140.194419.004
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]
-0.492-0.0710.564
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.819
r_dihedral_angle_4_deg23.606
r_dihedral_angle_3_deg14.195
r_lrange_it6.398
r_lrange_other6.064
r_dihedral_angle_1_deg5.28
r_scangle_it3.331
r_scangle_other3.328
r_mcangle_other3.041
r_mcangle_it3.025
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.819
r_dihedral_angle_4_deg23.606
r_dihedral_angle_3_deg14.195
r_lrange_it6.398
r_lrange_other6.064
r_dihedral_angle_1_deg5.28
r_scangle_it3.331
r_scangle_other3.328
r_mcangle_other3.041
r_mcangle_it3.025
r_scbond_it1.943
r_scbond_other1.942
r_mcbond_it1.739
r_mcbond_other1.613
r_angle_other_deg1.246
r_angle_refined_deg1.218
r_nbd_refined0.2
r_symmetry_nbd_other0.171
r_nbtor_refined0.168
r_xyhbond_nbd_refined0.162
r_nbd_other0.143
r_symmetry_xyhbond_nbd_refined0.139
r_symmetry_nbd_refined0.128
r_symmetry_nbtor_other0.078
r_chiral_restr0.065
r_symmetry_xyhbond_nbd_other0.017
r_bond_refined_d0.004
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms923
Nucleic Acid Atoms
Solvent Atoms148
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling