6KCM
Crystal structure of Plasmodium falciparum HPPK-DHPS S436F/A437G/A613S with pterin and p-hydrobenzoate
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 | 100.471, 136.362, 139.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.300 |
| R-factor | 0.1975 |
| Rwork | 0.194 |
| R-free | 0.22630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jwr |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.423 |
| 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 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.039 | 0.011 | 0.391 |
| Rmeas | 0.043 | 0.013 | 0.452 |
| Rpim | 0.020 | 0.006 | 0.224 |
| Total number of observations | 379660 | ||
| Number of reflections | 83279 | 8835 | 7423 |
| <I/σ(I)> | 16.7 | ||
| Completeness [%] | 98.1 | 99.4 | 88.1 |
| Redundancy | 4.6 | 4.8 | 3.7 |
| CC(1/2) | 0.999 | 0.901 |
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 |
