6A2P
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT3, NADPH, and dUMP
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 | 2011-11-04 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.243, 158.900, 167.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.280 - 2.600 |
R-factor | 0.2094 |
Rwork | 0.206 |
R-free | 0.26710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j3k |
RMSD bond length | 0.016 |
RMSD bond angle | 1.908 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.690 |
High resolution limit [Å] | 2.600 | 5.590 | 2.600 |
Rmerge | 0.078 | 0.050 | 0.396 |
Total number of observations | 153889 | ||
Number of reflections | 46152 | 4920 | 4534 |
<I/σ(I)> | 17.6 | ||
Completeness [%] | 93.8 | 94.2 | 93.1 |
Redundancy | 3.3 | 4.2 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.5 | 297 | PEG 4000, NH4OAc |