6S62
Crystal structure of 2-methylcitrate dehydratase (PrpD) from Pseudomonas aeruginosa in apo form.
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 | 2017-10-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 123.480, 124.540, 126.850 |
| Unit cell angles | 90.00, 116.85, 90.00 |
Refinement procedure
| Resolution | 113.175 - 2.360 |
| R-factor | 0.2089 |
| Rwork | 0.206 |
| R-free | 0.25990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1szq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.961 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 113.250 | 113.250 | 2.420 |
| High resolution limit [Å] | 2.360 | 10.550 | 2.360 |
| Rmerge | 0.126 | 0.055 | 0.935 |
| Rmeas | 0.146 | 0.065 | 1.095 |
| Rpim | 0.074 | 0.033 | 0.562 |
| Total number of observations | 518784 | 5676 | 35641 |
| Number of reflections | 140797 | 1648 | 10388 |
| <I/σ(I)> | 7.2 | 14.9 | 1.8 |
| Completeness [%] | 99.9 | 99.6 | 99.9 |
| Redundancy | 3.7 | 3.4 | 3.4 |
| CC(1/2) | 0.958 | 0.993 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.1 M TRIS.HCl pH 8.5, 15-25 %(w/v) PEG 4000 |
