6IO0
Human IDH1 R132C mutant complexed with compound A.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-12-12 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54180 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 82.750, 82.750, 296.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.200 |
R-factor | 0.1928 |
Rwork | 0.190 |
R-free | 0.25480 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.505 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.2) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.700 | 79.700 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.079 | 0.029 | 0.525 |
Rmeas | 0.093 | 0.035 | 0.641 |
Rpim | 0.049 | 0.019 | 0.361 |
Total number of observations | 174645 | ||
Number of reflections | 50571 | 897 | 2962 |
<I/σ(I)> | 8.1 | ||
Completeness [%] | 94.8 | 99 | 66.3 |
Redundancy | 3.5 | 3 | 2.8 |
CC(1/2) | 0.996 | 0.998 | 0.558 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.5M ammonium citrate tribasic (pH 7.0), 2.5mM DTT. micro-seeding. |