7NQ9 | pdb_00007nq9

C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION29330% PEG 300, 0.1M MES buffer pH6.5
Crystal Properties
Matthews coefficientSolvent content
2.2545.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.759α = 90
b = 52.443β = 90
c = 32.07γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN A2002016-02-05MSINGLE 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
11.672.0295.40.0230.99825.32.715827
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)
11.61.6979.20.10.8177.81.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISFREE R-VALUE1.60229.2791579778495.5710.1540.15280.160.17830.1918.151
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]
-0.466-0.1830.649
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.345
r_dihedral_angle_4_deg25.217
r_dihedral_angle_3_deg12.167
r_lrange_it5.677
r_lrange_other5.423
r_dihedral_angle_1_deg4.643
r_scangle_it2.829
r_scangle_other2.827
r_mcangle_other2.04
r_mcangle_it2.029
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.345
r_dihedral_angle_4_deg25.217
r_dihedral_angle_3_deg12.167
r_lrange_it5.677
r_lrange_other5.423
r_dihedral_angle_1_deg4.643
r_scangle_it2.829
r_scangle_other2.827
r_mcangle_other2.04
r_mcangle_it2.029
r_scbond_it1.674
r_scbond_other1.672
r_angle_other_deg1.253
r_mcbond_it1.179
r_angle_refined_deg1.176
r_mcbond_other1.128
r_nbd_refined0.198
r_symmetry_nbd_refined0.193
r_nbd_other0.169
r_nbtor_refined0.168
r_symmetry_nbd_other0.163
r_xyhbond_nbd_refined0.125
r_symmetry_xyhbond_nbd_refined0.109
r_symmetry_nbtor_other0.079
r_chiral_restr0.063
r_gen_planes_refined0.004
r_bond_refined_d0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms910
Nucleic Acid Atoms
Solvent Atoms170
Heterogen Atoms45

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling