8JFC
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 6 (B21591), NADPH and dUMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | Cu FINE FOCUS |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2022-03-24 |
Detector | BRUKER PHOTON 100 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.978, 155.757, 165.044 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.310 - 2.300 |
R-factor | 0.1903 |
Rwork | 0.188 |
R-free | 0.23780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dp3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.947 |
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] | 24.310 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.086 | 0.264 |
Number of reflections | 65658 | 6385 |
<I/σ(I)> | 10.06 | |
Completeness [%] | 99.1 | |
Redundancy | 3.52 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.6 | 297 | PEG4000, ammonium acetate, sodium acetate |