7ZAA

BRD4 in complex with FragLite11


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5LRQ 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52930.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution
Crystal Properties
Matthews coefficientSolvent content
2.1242.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.95α = 90
b = 43.199β = 90
c = 79.26γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2019-10-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.89844DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)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
11.1539.6398.70.0890.0960.03711212.546536
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.151.172.652.9781.320.3418.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE5LRQ1.1539.6346470229098.6920.2060.20530.225218.076
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]
0.92-0.683-0.236
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.42
r_dihedral_angle_4_deg31.278
r_dihedral_angle_3_deg13.451
r_dihedral_angle_1_deg5.933
r_lrange_it5.323
r_scangle_it3.898
r_scbond_it2.939
r_mcangle_it2.111
r_angle_refined_deg2.03
r_mcbond_it1.506
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.42
r_dihedral_angle_4_deg31.278
r_dihedral_angle_3_deg13.451
r_dihedral_angle_1_deg5.933
r_lrange_it5.323
r_scangle_it3.898
r_scbond_it2.939
r_mcangle_it2.111
r_angle_refined_deg2.03
r_mcbond_it1.506
r_symmetry_xyhbond_nbd_refined0.345
r_nbtor_refined0.321
r_symmetry_nbd_refined0.266
r_xyhbond_nbd_refined0.245
r_nbd_refined0.236
r_chiral_restr0.145
r_bond_refined_d0.012
r_gen_planes_refined0.012
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1076
Nucleic Acid Atoms
Solvent Atoms167
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
REFMACrefinement
Aimlessdata scaling
xia2data reduction
PHASERphasing