6A2O
Crystal structure of wild type 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 | 2013-03-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.561, 157.172, 165.614 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.410 - 2.350 |
R-factor | 0.1944 |
Rwork | 0.189 |
R-free | 0.24530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j3i |
RMSD bond length | 0.012 |
RMSD bond angle | 1.626 |
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 | 2.430 |
High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
Rmerge | 0.044 | 0.020 | 0.390 |
Total number of observations | 326653 | ||
Number of reflections | 61346 | 6646 | 5275 |
<I/σ(I)> | 15.9 | ||
Completeness [%] | 96.8 | 99 | 84.7 |
Redundancy | 5.3 | 5.4 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 4.5 | 297 | PEG 4000, NH4OAc |