6R3W
M.tuberculosis nitrobindin with a water molecule coordinated to the heme iron atom
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-14 |
| Detector | DECTRIS PILATUS3 X 2M |
| Wavelength(s) | 0.9 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 60.782, 74.295, 80.339 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.090 - 1.200 |
| R-factor | 0.14157 |
| Rwork | 0.140 |
| R-free | 0.17578 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2fr2 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.359 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.500 | 1.260 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Number of reflections | 54078 | 6047 |
| <I/σ(I)> | 8.7 | 2.5 |
| Completeness [%] | 95.0 | 74.3 |
| Redundancy | 12.4 | 10.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 294 | 0.2 M MgCl2, 0.1 M Tris, PEG 4k 30% |
