7PJM
Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and Ca2+/2-Oxoglutarate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-17 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 96.580, 273.010, 117.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.010 - 2.100 |
R-factor | 0.1819 |
Rwork | 0.180 |
R-free | 0.20980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kzo |
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] | 71.950 | 71.950 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.105 | 0.041 | 2.370 |
Rmeas | 0.110 | 0.043 | 2.469 |
Rpim | 0.030 | 0.012 | 0.686 |
Total number of observations | 1194768 | 12945 | 83874 |
Number of reflections | 90634 | 1140 | 6591 |
<I/σ(I)> | 13.4 | 40.4 | 1.1 |
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 13.2 | 11.4 | 12.7 |
CC(1/2) | 0.999 | 0.999 | 0.550 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 15-20 % PEG 3350, Calcium acetate hydrate, BISTRIS |