2NTV
Mycobacterium leprae InhA bound with PTH-NAD adduct
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 121 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 91.232, 100.019, 186.622 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.890 - 2.100 |
R-factor | 0.22 |
Rwork | 0.219 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zid |
RMSD bond length | 0.017 |
RMSD bond angle | 2.146 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.068 | 0.569 |
Number of reflections | 49856 | |
<I/σ(I)> | 10 | 2 |
Completeness [%] | 99.5 | 95.6 |
Redundancy | 7 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 12% MPD, 4% DMSO, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |