8JFD
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2022-03-22 |
Detector | BRUKER PHOTON 100 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.355, 156.500, 165.269 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.790 - 2.300 |
R-factor | 0.2051 |
Rwork | 0.202 |
R-free | 0.25590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.920 |
Data reduction software | PROTEUM PLUS |
Data scaling software | PROTEUM PLUS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 16.790 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.098 | 0.341 |
Number of reflections | 65837 | 6366 |
<I/σ(I)> | 9.49 | |
Completeness [%] | 98.2 | |
Redundancy | 2.64 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5 | 297 | PEG 4000, sodium malonate |