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5FZL

Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 3-methyl-N-pyridin-4-yl-1,2-oxazole-5-carboxamide (N09954a) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2015-05-18
DetectorDECTRIS PILATUS 2M
Spacegroup nameP 65 2 2
Unit cell lengths142.070, 142.070, 151.050
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution71.035 - 2.550
R-factor0.1937
Rwork0.191
R-free0.23980
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5a3p
RMSD bond length0.009
RMSD bond angle1.237
Data reduction softwareXDS
Data scaling softwareSCALA
Phasing softwareDIMPLE
Refinement softwarePHENIX ((PHENIX.REFINE))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]75.5302.620
High resolution limit [Å]2.5502.550
Rmerge0.1701.500
Number of reflections29956
<I/σ(I)>191.4
Completeness [%]100.0100
Redundancy19.620.5
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
17.50.1M HEPES PH 7.5 -- 0.8M POTASSIUM PHOSPHATE DIBASIC -- 0.8M SODIUM PHOSPHATE MONOBASIC

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