6KCL
Crystal structure of Plasmodium falciparum HPPK-DHPS A437G/K540E with pterin and p-hydroxybenzoate
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 | 2013-11-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 99.323, 136.440, 137.699 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.700 |
R-factor | 0.206 |
Rwork | 0.202 |
R-free | 0.24340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6jwr |
RMSD bond length | 0.009 |
RMSD bond angle | 1.322 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.800 |
High resolution limit [Å] | 2.700 | 5.800 | 2.700 |
Rmerge | 0.050 | 0.015 | 0.364 |
Rmeas | 0.054 | 0.016 | 0.398 |
Rpim | 0.022 | 0.006 | 0.158 |
Total number of observations | 323274 | ||
Number of reflections | 51949 | 5452 | 5119 |
<I/σ(I)> | 16.5 | ||
Completeness [%] | 99.9 | 99.5 | 100 |
Redundancy | 6.2 | 6 | 6.2 |
CC(1/2) | 1.000 | 0.955 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 9 | 298 | 0.1 M bicine buffer pH 9.0, 0.5-0.6 M Ca acetate and 20%w/v PEG4000 |