6YJE
Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEG3350 and ammonium acetate at pH 5.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-05 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.962, 81.246, 124.331 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.720 - 1.620 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y3a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| 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] | 68.010 | 68.010 | 1.710 |
| High resolution limit [Å] | 1.620 | 5.130 | 1.620 |
| Rmerge | 0.091 | 0.038 | 2.564 |
| Rmeas | 0.094 | 0.039 | 2.678 |
| Rpim | 0.020 | 0.009 | 0.753 |
| Total number of observations | 1099791 | 36958 | 92809 |
| Number of reflections | 54681 | 1930 | 7785 |
| <I/σ(I)> | 16.9 | 59.6 | 0.8 |
| Completeness [%] | 99.9 | 100 | 99.6 |
| Redundancy | 20.1 | 19.1 | 11.9 |
| CC(1/2) | 1.000 | 1.000 | 0.459 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.2 M NH4 Acet, 25 % w/v PEG 3350, 0.1 M BIS-TRIS 5.5 pH |
