6YJF
Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.594, 82.315, 124.495 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.050 - 1.850 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y3a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 68.660 | 68.660 | 1.950 |
| High resolution limit [Å] | 1.850 | 5.860 | 1.850 |
| Rmerge | 0.094 | 0.043 | 2.727 |
| Rmeas | 0.098 | 0.045 | 2.969 |
| Rpim | 0.027 | 0.012 | 1.114 |
| Total number of observations | 448345 | 16745 | 22290 |
| Number of reflections | 34744 | 1362 | 3453 |
| <I/σ(I)> | 14.3 | 45.5 | 0.6 |
| Completeness [%] | 91.3 | 100 | 63.9 |
| Redundancy | 12.9 | 12.3 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.466 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 25 %v/v PEGSM, 0.1 M MES 6.5 pH |
