6RRM
Crystal structure of LdtMt2 from Mycobacterium tuberculosis bound to Ebselen
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 | 2018-08-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.220, 93.570, 75.490 |
| Unit cell angles | 90.00, 93.01, 90.00 |
Refinement procedure
| Resolution | 48.753 - 1.640 |
| R-factor | 0.2012 |
| Rwork | 0.200 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5duj |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.810 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.7.16) |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.700 | 58.700 | 1.680 |
| High resolution limit [Å] | 1.640 | 7.330 | 1.640 |
| Rmerge | 0.070 | 0.043 | 1.563 |
| Rmeas | 0.076 | 0.047 | 1.692 |
| Rpim | 0.029 | 0.019 | 0.643 |
| Total number of observations | 690195 | 8012 | 51705 |
| Number of reflections | 103762 | 1215 | 7619 |
| <I/σ(I)> | 12.1 | 34.6 | 1.1 |
| Completeness [%] | 99.9 | 99.6 | 100 |
| Redundancy | 6.7 | 6.6 | 6.8 |
| CC(1/2) | 0.999 | 0.998 | 0.570 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.3 | 277 | 0.2 M Ammonium nitrate pH 6.3, 20% PEG 3350 |
