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7PJN

Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2020-11-27
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.9999
Spacegroup nameP 21 21 21
Unit cell lengths80.180, 153.050, 164.010
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution55.360 - 2.450
R-factor0.1877
Rwork0.186
R-free0.22840
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5tqh
Data reduction softwarexia2
Data scaling softwareAimless (0.7.4)
Phasing softwarePHASER
Refinement softwarePHENIX (1.18.2_3874)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]55.95055.9502.510
High resolution limit [Å]2.45010.9602.450
Rmerge0.0920.0212.210
Rmeas0.0960.0222.297
Rpim0.0260.0060.619
Total number of observations10254941147672568
Number of reflections749879575470
<I/σ(I)>18.972.91.2
Completeness [%]100.099.299.7
Redundancy13.71213.3
CC(1/2)1.0001.0000.513
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72932 M Ammonium citrate tribasic, DTT 2 mM

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