6KPR
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12155 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 123 |
Detector technology | CCD |
Collection date | 2016-10-14 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.902, 156.504, 165.484 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.988 - 2.100 |
Rwork | 0.195 |
R-free | 0.24110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.715 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.056 | 0.027 | 0.449 |
Rmeas | 0.061 | 0.029 | 0.490 |
Rpim | 0.024 | 0.012 | 0.193 |
Total number of observations | 549882 | ||
Number of reflections | 88221 | 9290 | 8456 |
<I/σ(I)> | 14.4 | ||
Completeness [%] | 99.1 | 99.2 | 96.5 |
Redundancy | 6.2 | 6.2 | 6 |
CC(1/2) | 0.999 | 0.931 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | NaOAc, NH2OAc, PEG 4000 |