6KOT
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12128 and NADPH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-10-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.176, 156.175, 165.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.047 - 2.149 |
Rwork | 0.194 |
R-free | 0.24900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.702 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.230 |
High resolution limit [Å] | 2.149 | 2.150 |
Rmerge | 0.058 | 0.403 |
Rmeas | 0.067 | |
Rpim | 0.033 | |
Number of reflections | 67136 | 70259 |
<I/σ(I)> | 19.75 | |
Completeness [%] | 85.0 | 86.2 |
Redundancy | 3.7 | 3.1 |
CC(1/2) | 0.908 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.5 | 297 | NaOAc, NH2OAc, PEG 4000 |