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 |