7RB1
Isocitrate Lyase-1 from Mycobacterium tuberculosis covalently modified by 5-descarboxy-5-nitro-D-isocitric acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 170 |
| Detector technology | PIXEL |
| Collection date | 2020-11-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 75.068, 140.301, 160.693 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.570 - 1.900 |
| R-factor | 0.1722 |
| Rwork | 0.171 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vb9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.038 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 80.000 | 80.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.178 | 0.097 | 1.600 |
| Rmeas | 0.194 | 0.107 | 1.755 |
| Rpim | 0.076 | 0.043 | 0.714 |
| Total number of observations | 861565 | ||
| Number of reflections | 133991 | 7117 | 6620 |
| <I/σ(I)> | 4 | ||
| Completeness [%] | 99.7 | 99.4 | 99.6 |
| Redundancy | 6.4 | 6.3 | 5.9 |
| CC(1/2) | 0.987 | 0.421 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Tris-HCl (pH 8.0), 0.2 M sodium acetate, and 20-30% PEG4000 |
