5N1C
Iodinated form of the Mycobacterium tuberculosis repressor EthR2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-14 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.430, 75.040, 88.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.100 - 2.600 |
| R-factor | 0.24325 |
| Rwork | 0.240 |
| R-free | 0.30802 |
| Structure solution method | SAD |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.553 |
| Data reduction software | XDS (VERSION March 30, 2013) |
| Data scaling software | XDS (VERSION March 30, 2013) |
| Phasing software | SHELXCD (2006/3) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.670 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.234 | 1.700 |
| Number of reflections | 12520 | 901 |
| <I/σ(I)> | 19.3 | 2.6 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 38.5 | 26.2 |
| CC(1/2) | 0.999 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | 200 mM NaCl, 200 mM Na citrate pH 4.2 and 15% polyethylene glycol monomethylether 5000 |
