6KP2
Quadruple mutant plasmodium falciparum dihydrofolate reductase complexed with B10042
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 | 2016-10-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.995, 155.944, 165.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.199 - 1.973 |
Rwork | 0.173 |
R-free | 0.21290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.807 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.040 |
High resolution limit [Å] | 1.970 | 4.240 | 1.970 |
Rmerge | 0.032 | 0.026 | 0.161 |
Rmeas | 0.038 | 0.030 | 0.188 |
Rpim | 0.020 | 0.016 | 0.096 |
Total number of observations | 391373 | ||
Number of reflections | 104189 | 10826 | 10273 |
<I/σ(I)> | 19.8 | ||
Completeness [%] | 99.7 | 98.7 | 99.9 |
Redundancy | 3.8 | 3.5 | 3.8 |
CC(1/2) | 0.998 | 0.979 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 297 | NaOAc, NH2OAc, PEG 4000 |