6H5A
Crystal structure of Mycobacterium tuberculosis phosphatidylinositol phosphate synthase (PgsA1) in complex with manganese and citrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-05-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 68.067, 77.941, 100.823 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.699 - 1.880 |
| R-factor | 0.2051 |
| Rwork | 0.204 |
| R-free | 0.22990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6h53 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.268 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.699 | 3.190 | 1.950 |
| High resolution limit [Å] | 1.880 | 3.190 | 1.880 |
| Rmerge | 0.143 | 0.216 | 1.063 |
| Rmeas | 0.155 | 0.224 | 1.152 |
| Rpim | 0.059 | 0.060 | 0.439 |
| Number of reflections | 43956 | 922 | 4281 |
| <I/σ(I)> | 9.52 | 10.93 | 1.46 |
| Completeness [%] | 98.9 | 99.68 | 97.92 |
| Redundancy | 6.8 | 13.6 | 12.8 |
| CC(1/2) | 0.999 | 0.999 | 0.409 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6 | 295 | 31% PEG 400 (v/v), 0.1 M NaCl, 0.12 M MnCl2 and 0.1 M trisodium citrate dihydrate pH 6 |
| 1 | LIPIDIC CUBIC PHASE | 6 | 295 | 31% PEG 400 (v/v), 0.1 M NaCl, 0.12 M MnCl2 and 0.1 M trisodium citrate dihydrate pH 6 |
