6A2N
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, 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 | 2013-03-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.706, 157.107, 166.426 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.450 |
R-factor | 0.2077 |
Rwork | 0.203 |
R-free | 0.29130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j3k |
RMSD bond length | 0.012 |
RMSD bond angle | 1.604 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.540 |
High resolution limit [Å] | 2.450 | 5.270 | 2.450 |
Rmerge | 0.050 | 0.024 | 0.405 |
Total number of observations | 250897 | ||
Number of reflections | 54414 | 6093 | 5161 |
<I/σ(I)> | 12.6 | ||
Completeness [%] | 93.4 | 98.7 | 90.3 |
Redundancy | 4.6 | 5.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.5 | 297 | PEG 4000, NH4OAc |