7PJN
Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-27 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.180, 153.050, 164.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.360 - 2.450 |
R-factor | 0.1877 |
Rwork | 0.186 |
R-free | 0.22840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5tqh |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.950 | 55.950 | 2.510 |
High resolution limit [Å] | 2.450 | 10.960 | 2.450 |
Rmerge | 0.092 | 0.021 | 2.210 |
Rmeas | 0.096 | 0.022 | 2.297 |
Rpim | 0.026 | 0.006 | 0.619 |
Total number of observations | 1025494 | 11476 | 72568 |
Number of reflections | 74987 | 957 | 5470 |
<I/σ(I)> | 18.9 | 72.9 | 1.2 |
Completeness [%] | 100.0 | 99.2 | 99.7 |
Redundancy | 13.7 | 12 | 13.3 |
CC(1/2) | 1.000 | 1.000 | 0.513 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 2 M Ammonium citrate tribasic, DTT 2 mM |