6QXL
Crystal Structure of Pyruvate Kinase II (PykA) from Pseudomonas aeruginosa in complex with sodium malonate, magnesium and glucose-6-phosphate
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 | 2017-07-14 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 182.477, 182.477, 405.044 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 158.030 - 2.430 |
| R-factor | 0.228 |
| Rwork | 0.227 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hyv |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.620 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 405.440 | 405.440 | 2.490 |
| High resolution limit [Å] | 2.430 | 10.870 | 2.430 |
| Rmerge | 0.143 | 0.033 | 2.210 |
| Rmeas | 0.148 | 0.034 | 2.324 |
| Rpim | 0.038 | 0.009 | 0.710 |
| Total number of observations | 4318494 | 53910 | 226510 |
| Number of reflections | 292996 | 3617 | 21477 |
| <I/σ(I)> | 11.1 | 38 | 1.1 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 14.7 | 14.9 | 10.5 |
| CC(1/2) | 0.999 | 1.000 | 0.642 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 20 % PEG 3350, 0.1 M Bis-Tris propane pH 7.5, 0.2 M disodium malonate, 20 mM MgCl2, 2 mM G6P and 2 mM PEP |
