5ZH5
CRYSTAL STRUCTURE OF PfKRS WITH INHIBITOR CLADO-2
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 | 2017-10-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.500, 130.360, 174.690 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.170 - 3.080 |
| R-factor | 0.246 |
| Rwork | 0.243 |
| R-free | 0.29800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pg3 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.584 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.170 | 3.130 |
| High resolution limit [Å] | 3.080 | 3.080 |
| Number of reflections | 23820 | 1153 |
| <I/σ(I)> | 9.25 | 1.24 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 12.8 | 12.9 |
| CC(1/2) | 1.000 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1M Carboxylic acids, 0.1M Sodium HEPES/MOPS, 25%(v/v) MPD; 25% PEG 1000; 25%(w/v) PEG 3350 |
