2NTJ
Mycobacterium tuberculosis InhA bound with PTH-NAD adduct
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 121 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS |
Wavelength(s) | 1.541 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 91.592, 100.521, 186.499 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.990 - 2.500 |
R-factor | 0.21893 |
Rwork | 0.216 |
R-free | 0.26771 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1eny |
RMSD bond length | 0.015 |
RMSD bond angle | 2.139 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.154 | 0.991 |
Number of reflections | 30035 | |
<I/σ(I)> | 9.69 | 1.45 |
Completeness [%] | 99.6 | 100 |
Redundancy | 3.4 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289 | 12% MDP, 4% DMSO, 0.1M Hepes, 0.025M Sodium Citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |